4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylidene)hexylideneamino]pyridin-1-ium-3-carboxamide

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylidene)hexylideneamino]pyridin-1-ium-3-carboxamide Openeye Name: N-(2-benzylidenehexylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylene)hexylideneamino]-3-pyridin-1-iumcarboxamide IUPAC Name: N-(2-benzylidenehexylideneamino)-1-methylpyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate Traditional Name: N-[(2-butyl-3-phenyl-prop-2-enylidene)amino]-1-methyl-pyridin-1-ium-3-carboxamide tosylate Formula: C27H31N3O4S MolecularWeight: 493.61774

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=CC1=CC=CC=C1)C=NNC(=O)C2=C[N+](=CC=C2)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC(=CC1=CC=CC=C1)C=NNC(=O)C2=C[N+](=CC=C2)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H23N3O.C7H8O3S/c1-3-4-9-18(14-17-10-6-5-7-11-17)15-21-22-20(24)19-12-8-13-23(2)16-19;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-16H,3-4,9H2,1-2H3;2-5H,1H3,(H,8,9,10)