102372 <common-name>2-[2-[4-[Benzyl(2-cyanoethyl)amino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride</common-name> <description>2-[2-[4-[Benzyl(2-cyanoethyl)amino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the formula C29H30N3 and an average molecular weight of 456.03 g/mol.</description> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C29H30N3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T09:26:01Z</created-at> <updated-at type="dateTime">2026-04-05T09:26:01Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[Cl-].C[N+]1=C(C=CC2=CC=C(C=C2)N(CCC#N)CC2=CC=CC=C2)C(C)(C)C2=CC=CC=C12</moldb-smiles> <moldb-formula>C29H30N3</moldb-formula> <moldb-inchi>InChI=1/C29H30N3.ClH/c1-29(2)26-12-7-8-13-27(26)31(3)28(29)19-16-23-14-17-25(18-15-23)32(21-9-20-30)22-24-10-5-4-6-11-24;/h4-8,10-19H,9,21-22H2,1-3H3;1H/q+1;/p-1</moldb-inchi> <moldb-inchikey>IHKAORHSFQAYNL-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">456.03</moldb-average-mass> <moldb-mono-mass type="decimal">420.243973</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM098265</chemdb-id> <dsstox-id>DTXSID301006361</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00065806</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylmethylamines</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0179451</sync-id> <structure-inchikey>IHKAORHSFQAYNL-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>40000000000000804800000000000000002000000000000000002008000000008001000000000000000000000004000004000000000001000000000010000000000000000000800000000004000000000060000200000000000000000000000200080000001000000000024000000000000000000080000000200000000000000848200400c08000000000001000000000000100000000000000000021000000000000000000000000088000000000000000000800000000000000000000000000000020000008000000000000000001000000000000000220000000000000000008000000002440000000000000000001000000080000000000004000</structure-fingerprint> 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