Brightway Flows 1.0
GitHub

N,N,N-trimethylanilinium Iodide

fo-83035ed166acbf80

Identity

Type
Chemical salt
CAS
98-04-4
EC
202-630-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
65 across every transformer

Structure

Structure diagram for N,N,N-trimethylanilinium Iodide

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KKLAORVGAKUOPZ-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
IUPAC name chemrof:IUPAC_name N,N,N-trimethylanilinium Iodide, Ammonium, trimethylphenyl-, iodide
Molecular formula chemrof:molecular_formula C9H14IN
Molecular mass chemrof:molecular_mass 263.122
Monoisotopic mass chemrof:monoisotopic_mass 263.017097
SMILES string chemrof:smiles_string C[N+](C)(C)c1ccccc1.[I-]

Known URLs

8

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=98-04-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.392 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021825 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5047 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1710726 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4O888XQ7FP enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/94135 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27260285 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
51280d78-8150-487f-b52a-3d052125befa Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9d928fec-5f8e-4fba-a457-b70bdfe7e66e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
965eeb8a-bed5-406b-9313-14b8208b37ae Environmental → Air → Indoor EF 3.1 kg 2
d8807b78-faa9-402e-a40a-8818b2f3e92c Environmental → Air → Long-term EF 3.1 kg 0
0e982f4d-d797-47bf-adbe-d7c8e1099516 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e4e2b934-4c42-4773-b5ae-ed3876ff8df1 Environmental → Air → Unknown EF 3.1 kg 2
60adbf9d-3f55-4014-8b51-f8c1d9e4e3c4 Environmental → Ground → Agricultural EF 3.1 kg 2
dcec7d08-268c-4134-9018-79223694c126 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9c1af3e6-0dd8-41c3-9247-653237d7c123 Environmental → Ground → Unknown EF 3.1 kg 2
e0dedf2c-07cb-4785-b556-b042b4426b04 Environmental → Water → Long-term EF 3.1 kg 0
91cfb3f1-28da-4a3f-8aa9-9dab606dddb9 Environmental → Water → Ocean EF 3.1 kg 2
50cab7ae-caef-4115-a59f-811669f6c506 Environmental → Water → Surface water EF 3.1 kg 2
e4fb9e9c-deef-4c7f-ae30-def60b2941f4 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (65 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-83035ed166acbf80",
  "prefLabel": [
    {
      "@value": "N,N,N-trimethylanilinium Iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Ammonium, trimethylphenyl-, iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenaminium, N,N,N-trimethyl-, iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenaminium, N,N,N-trimethyl-, iodide (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N,N-Trimethylaniline iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N-Dimethylaniline methiodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenyltrimethylammonium iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "PHT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylanilinium iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylphenylammonium iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:98-04-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H14IN"
      ],
      "attested_by": {
        "C9H14IN": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:94135"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KKLAORVGAKUOPZ-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "KKLAORVGAKUOPZ-UHFFFAOYSA-M": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:94135"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C[N+](C)(C)c1ccccc1.[I-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N,N-trimethylanilinium Iodide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ammonium, trimethylphenyl-, iodide"
          ]
        }
      ],
      "attested_by": {
        "C[N+](C)(C)c1ccccc1.[I-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N,N-trimethylanilinium Iodide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ammonium, trimethylphenyl-, iodide"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N,N,N-trimethylanilinium Iodide",
        "Ammonium, trimethylphenyl-, iodide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N,N,N-trimethylanilinium Iodide",
          "Ammonium, trimethylphenyl-, iodide"
        ]
      },
      "attested_by": {
        "N,N,N-trimethylanilinium Iodide": [
          "opsin_iupac"
        ],
        "Ammonium, trimethylphenyl-, iodide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        263.122
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)C1=CC=CC=C1.[I-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        }
      ],
      "attested_by": {
        "263.122": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        263.017097
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)C1=CC=CC=C1.[I-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C[N+](C)(C)c1ccccc1.[I-]"
          ]
        }
      ],
      "attested_by": {
        "263.017097": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.002.392",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=98-04-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1021825",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5047",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4O888XQ7FP",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94135",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[98-04-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1710726",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27260285",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94135;CAS:98-04-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[98-04-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0e982f4d-d797-47bf-adbe-d7c8e1099516",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "98-04-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=98-04-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "202-630-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-630-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close