Consensus flow list

4-(4-N-methyl-N-nitrosaminostyryl)quinoline

fo-e41fd2382d9ea153

Identity

Type
Neutral molecule
CAS
16699-10-8
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-(4-N-methyl-N-nitrosaminostyryl)quinoline

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IJOCQJGYYDLLAT-RMKNXTFCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3, InChI=1S/C18H15N3O/c1-21(20-22)16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-13H,1H3/b9-6+
Isomeric SMILES string chemrof:isomeric_smiles_string CN(C1=CC=C(C=C1)/C=C/C2=CC=NC3=CC=CC=C23)N=O
IUPAC name chemrof:IUPAC_name N-methyl-N-[4-(2-quinolin-4-ylethenyl)phenyl]nitrous amide, N-methyl-N-[4-[(E)-2-(4-quinolinyl)ethenyl]phenyl]nitrous amide, N-methyl-N-[4-[(E)-2-(4-quinolyl)vinyl]phenyl]nitrous amide, N-methyl-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]nitrous amide, N-methyl-N-[4-[2-(4-quinolinyl)ethenyl]phenyl]nitrous amide, N-methyl-N-[4-[2-(4-quinolyl)vinyl]phenyl]nitrous amide
Molecular formula chemrof:molecular_formula C18H15N3O
Molecular mass chemrof:molecular_mass 289.338
Monoisotopic mass chemrof:monoisotopic_mass 289.121512
SMILES string chemrof:smiles_string CN(N=O)c1ccc(C=Cc2ccnc3ccccc23)cc1

Known URLs

12

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=16699-10-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.388.851 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00860186 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7020849 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=101984 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1896298 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J54.286E enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/31H2D7SGQ2XZ enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284422 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86054 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81976203 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81986219 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3810ddfc-c7b3-4899-a293-5578a1c07cf6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6d96b3e6-ad4e-461c-8f6c-8c21f87ec5d6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
950cf6e0-6d86-4adc-9aa6-b5c23e96f21c Environmental → Air → Indoor EF 3.1 kg 2
5e8804af-35d0-4fda-9a39-d464ea0c5cd8 Environmental → Air → Long-term EF 3.1 kg 0
9c3c57e7-6098-4de7-880a-82a51d346b0e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
be2d6afe-881e-4395-86f1-224bd9be61a0 Environmental → Air → Unknown EF 3.1 kg 2
71bffc81-6e4f-4204-a9e4-b31b3be9b11d Environmental → Ground → Agricultural EF 3.1 kg 2
e4686522-1301-4bc4-93d7-4d53c329d067 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a1ab4348-6c95-4c38-ae86-c8cccd45982b Environmental → Ground → Unknown EF 3.1 kg 2
612a5a24-a16c-48cd-933f-1d4b242bde5d Environmental → Water → Long-term EF 3.1 kg 0
1d46fd17-06c9-426c-830d-33ed1630a95e Environmental → Water → Ocean EF 3.1 kg 2
ad17938c-6163-4f84-84a7-4b8dd6a32994 Environmental → Water → Surface water EF 3.1 kg 2
e26ec341-5cf6-4004-afb8-c6936e0b2dc0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "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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