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N,n-diethyl-4-(4'-[pyridyl-1'-oxide]azo)aniline

fo-00c0949130474cf1

Identity

Type
Neutral molecule
CAS
7347-49-1
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for N,n-diethyl-4-(4'-[pyridyl-1'-oxide]azo)aniline

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KSSLUCNXTYSFDY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H18N4O/c1-3-18(4-2)15-7-5-13(6-8-15)16-17-14-9-11-19(20)12-10-14/h5-12H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name N,N-diethyl-4-(1-oxidopyridin-1-ium-4-yl)azo-aniline, N,N-diethyl-4-[(1-oxidanidylpyridin-1-ium-4-yl)diazenyl]aniline, N,N-diethyl-4-[(1-oxido-4-pyridin-1-iumyl)azo]aniline, N,N-diethyl-4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]aniline, diethyl-[4-(1-oxidopyridin-1-ium-4-yl)azophenyl]amine
Molecular formula chemrof:molecular_formula C15H18N4O
Molecular mass chemrof:molecular_mass 270.336
Monoisotopic mass chemrof:monoisotopic_mass 270.148061
SMILES string chemrof:smiles_string CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-]

Known URLs

5

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=7347-49-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020457 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.402C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/81809 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81976198 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
290550f8-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9c1e-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
df9424ff-4905-449d-8bfd-f6c2f95045c6 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9c1d-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9c1f-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9c1c-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9c1a-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9c23-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9c1b-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9c21-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9c24-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9c20-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4c9d12088864637242c6e1e75779374363e1819e Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-9c22-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-00c0949130474cf1",
  "prefLabel": [
    {
      "@value": "N,n-diethyl-4-(4'-[pyridyl-1'-oxide]azo)aniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Aniline, N,N-diethyl-4-(4'-[pyridyl-1'-oxide]azo)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "carry_member_names",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "source_flow_name"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H18N4O"
      ],
      "attested_by": {
        "C15H18N4O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
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      ],
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    },
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C15H18N4O/c1-3-18(4-2)15-7-5-13(6-8-15)16-17-14-9-11-19(20)12-10-14/h5-12H,3-4H2,1-2H3"
      ],
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      },
      "rdfs:label": "InChI",
      "provenance": [
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        },
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "N,N-diethyl-4-(1-oxidopyridin-1-ium-4-yl)azo-aniline",
        "N,N-diethyl-4-[(1-oxidanidylpyridin-1-ium-4-yl)diazenyl]aniline",
        "N,N-diethyl-4-[(1-oxido-4-pyridin-1-iumyl)azo]aniline",
        "N,N-diethyl-4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]aniline",
        "diethyl-[4-(1-oxidopyridin-1-ium-4-yl)azophenyl]amine"
      ],
      "attested_by": {
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        ],
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          "enrich_references.pubchem_semantic"
        ],
        "N,N-diethyl-4-[(1-oxido-4-pyridin-1-iumyl)azo]aniline": [
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        ],
        "N,N-diethyl-4-[(1-oxidopyridin-1-ium-4-yl)diazenyl]aniline": [
          "enrich_references.pubchem_semantic"
        ],
        "diethyl-[4-(1-oxidopyridin-1-ium-4-yl)azophenyl]amine": [
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        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "270.336": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
        270.148061
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:hadPrimarySource": [
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          ]
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      ],
      "attested_by": {
        "270.148061": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[7347-49-1]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[7347-49-1]"
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    },
    {
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        "prov:hadPrimarySource": [
          "CID:81809;CAS:7347-49-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7347-49-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-9c1a-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=7347-49-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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