Consensus flow list

2-[(4-methoxybenzyl)carbonohydrazonoyl]-1,3,3-trimethyl-3h-indolium Acetate

fo-ed0a757662377d84

Identity

Type
Chemical salt
CAS
58798-47-3
EC
261-448-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-[(4-methoxybenzyl)carbonohydrazonoyl]-1,3,3-trimethyl-3h-indolium Acetate

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

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HKQUTNRSEDOGIL-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C20H24N3O.C2H4O2/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-2(3)4/h6-14H,1-5H3;1H3,(H,3,4)/q+1;/p-1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)[O-].CC1(C2=CC=CC=C2[N+](=C1/C=N/N(C)C3=CC=C(C=C3)OC)C)C
IUPAC name chemrof:IUPAC_name (4-methoxyphenyl)-methyl-[(1,3,3-trimethylindol-1-ium-2-yl)methyleneamino]amine acetate, (4-methoxyphenyl)-methyl-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methyleneamino]amine acetate, 4-methoxy-N-methyl-N-[(1,3,3-trimethyl-2-indol-1-iumyl)methylideneamino]aniline acetate, 4-methoxy-N-methyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methyleneamino]aniline acetate, 4-methoxy-N-methyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline acetate, 4-methoxy-N-methyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline ethanoate, 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethyl-2-indol-1-iumyl)methylideneamino]aniline acetate, 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methyleneamino]aniline acetate, 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline acetate, 4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline ethanoate
Molecular formula chemrof:molecular_formula C22H27N3O3
Molecular mass chemrof:molecular_mass 381.476
Monoisotopic mass chemrof:monoisotopic_mass 381.205242
SMILES string chemrof:smiles_string CC(=O)[O-].COc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1

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=58798-47-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50886290 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138395769 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92132641 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82865078 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5635ef8d-9dd2-467b-bfcf-099c1fef6590 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8dd43c17-7166-4259-96b9-d75b98f5eff8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
26b65f9c-fd08-4fbe-8b14-2f3a5030e851 Environmental → Air → Indoor EF 3.1 kg 2
681e3ab5-6d92-4bc2-87a2-9378a8feb484 Environmental → Air → Long-term EF 3.1 kg 0
ca53da4d-7cf6-4c52-ae56-793847a63bbe Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b4de48ff-30e7-400a-be97-00d06ecce570 Environmental → Air → Unknown EF 3.1 kg 2
d1e1370f-ee1d-45bd-84f7-dafa5d15e114 Environmental → Ground → Agricultural EF 3.1 kg 2
047dfec0-f6ef-4c6c-9205-855e158c3ed9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
54364557-6e4c-49cd-a7fa-264866345adc Environmental → Ground → Unknown EF 3.1 kg 2
75cf8b92-fb7c-481e-beaf-ef01dc1b6b48 Environmental → Water → Long-term EF 3.1 kg 0
ecda6989-12f8-42e5-ba55-f991a6d40419 Environmental → Water → Ocean EF 3.1 kg 2
0d6f5468-eae1-47a4-90f3-7a71b406f18d Environmental → Water → Surface water EF 3.1 kg 2
31905c25-1f67-4601-bdd1-978b941d7b41 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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      }
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  },
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=58798-47-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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      ],
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        ],
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    },
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      ],
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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