6-azanyl-1-butyl-4-(butylamino)-2-(phenylmethylsulfanyl)pyridin-1-ium-3-carbonitrile chloride

Systemtic Name: 6-azanyl-1-butyl-4-(butylamino)-2-(phenylmethylsulfanyl)pyridin-1-ium-3-carbonitrile chloride Openeye Name: 6-amino-2-benzylsulfanyl-1-butyl-4-(butylamino)pyridin-1-ium-3-carbonitrile chloride CAS Name: 6-amino-1-butyl-4-(butylamino)-2-(phenylmethylthio)-3-pyridin-1-iumcarbonitrile chloride IUPAC Name: 6-amino-2-benzylsulfanyl-1-butyl-4-(butylamino)pyridin-1-ium-3-carbonitrile chloride Traditional Name: 6-amino-2-(benzylthio)-1-butyl-4-(butylamino)pyridin-1-ium-3-carbonitrile chloride Formula: C21H29ClN4S MolecularWeight: 404.99976

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=CC(=[N+](C(=C1C#N)SCC2=CC=CC=C2)CCCC)N.[Cl-]

Isomeric SMILES

CCCCNC1=CC(=[N+](C(=C1C#N)SCC2=CC=CC=C2)CCCC)N.[Cl-]

InChI

InChI=1S/C21H28N4S.ClH/c1-3-5-12-24-19-14-20(23)25(13-6-4-2)21(18(19)15-22)26-16-17-10-8-7-9-11-17;/h7-11,14H,3-6,12-13,16H2,1-2H3,(H2,23,24);1H