3-(dodecanoylamino)-n,n,n-trimethylpropan-1-aminium Methyl Sulfate
fo-479d38ca66754e76
Identity
- Type
- Chemical salt
- CAS
- 10595-49-0
- EC
- 234-204-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
10- (3-Lauramidopropyl)trimethylammonium methyl sulfate
- 1-Propanaminium, N,N,N-trimethyl-3-[(1-oxododecyl)amino]-, methyl sulfate
- 1-Propanaminium, N,N,N-trimethyl-3-[(1-oxododecyl)amino]-, methyl sulfate (1:1)
- [3-(Lauroylamino)propyl]trimethylammonium methyl sulfate
- Ammonium, (3-lauramidopropyl)trimethyl-, methyl sulfate
- Antistatic Agent LS
- Catanac LS
- Catanac LSA
- Cyastat LS
- Servo Q 8010
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | LTERAWRIKDPXBF-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H38N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4) |
| IUPAC name chemrof:IUPAC_name | (3-Lauramidopropyl)trimethylammonium methyl sulfate |
| Molecular formula chemrof:molecular_formula | C19H42N2O5S |
| Molecular mass chemrof:molecular_mass | 410.621 |
| Monoisotopic mass chemrof:monoisotopic_mass | 410.281443 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-] |
Known URLs
6Where 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=10595-49-0 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.031.083 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID90884497 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2ZA5BFB6WJ | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/160947 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27255852 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e6d1f58e-6389-48a4-b661-1f6f3305be73 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 72416bfb-0534-4a5a-be40-8192eedbf519 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 41755ce6-bbcc-43f0-ab48-c76b235182ff | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 735195dc-5d95-4d8d-b085-2955c965b283 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 886e7753-a6f1-4a93-9cbe-e17b86fea45f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 32d81878-deef-4577-9b16-285cff6bc715 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 52dea967-3444-45f1-8b0b-73f7194c93a0 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| e45556ed-8903-4f89-8296-92f4789ab2cf | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 29c739f1-03a1-49a6-8b12-c00807030dda | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| d2a5cfde-a8d7-405f-ae89-081aef84914f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 51fa12a8-efac-4fa6-82f0-5b71f1446b6c | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 0f26a838-6599-4ee8-9deb-8ca2ae46b2fd | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 674a24f5-3639-4539-b16c-8aa741914511 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-479d38ca66754e76",
"prefLabel": [
{
"@value": "3-(dodecanoylamino)-n,n,n-trimethylpropan-1-aminium Methyl Sulfate",
"@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": "(3-Lauramidopropyl)trimethylammonium methyl sulfate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Propanaminium, N,N,N-trimethyl-3-[(1-oxododecyl)amino]-, methyl sulfate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Propanaminium, N,N,N-trimethyl-3-[(1-oxododecyl)amino]-, methyl sulfate (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "[3-(Lauroylamino)propyl]trimethylammonium methyl sulfate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonium, (3-lauramidopropyl)trimethyl-, methyl sulfate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Antistatic Agent LS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Catanac LS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Catanac LSA",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cyastat LS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Servo Q 8010",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10595-49-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C19H42N2O5S"
],
"attested_by": {
"C19H42N2O5S": [
"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:160947"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"LTERAWRIKDPXBF-UHFFFAOYSA-N"
],
"attested_by": {
"LTERAWRIKDPXBF-UHFFFAOYSA-N": [
"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:160947"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(3-Lauramidopropyl)trimethylammonium methyl sulfate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
],
"attested_by": {
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C18H38N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(3-Lauramidopropyl)trimethylammonium methyl sulfate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
],
"attested_by": {
"InChI=1S/C18H38N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4;1-5-6(2,3)4/h5-17H2,1-4H3;1H3,(H,2,3,4)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"(3-Lauramidopropyl)trimethylammonium methyl sulfate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(3-Lauramidopropyl)trimethylammonium methyl sulfate"
]
},
"attested_by": {
"(3-Lauramidopropyl)trimethylammonium methyl sulfate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
410.621
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
],
"attested_by": {
"410.621": [
"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": [
410.281443
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COS(=O)(=O)[O-]"
]
}
],
"attested_by": {
"410.281443": [
"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/100.031.083",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160947;CAS:10595-49-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10595-49-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=10595-49-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"10595-49-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID90884497",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160947;CAS:10595-49-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10595-49-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2ZA5BFB6WJ",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160947;CAS:10595-49-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10595-49-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/160947",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160947;CAS:10595-49-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[10595-49-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27255852",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160947;CAS:10595-49-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10595-49-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0f26a838-6599-4ee8-9deb-8ca2ae46b2fd",
"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": [
"10595-49-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=10595-49-0"
}
],
"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": [
"234-204-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=234-204-8"
],
"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?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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