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

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylidene)octylideneamino]pyridin-1-ium-3-carboxamide Openeye Name: N-(2-benzylideneoctylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylene)octylideneamino]-3-pyridin-1-iumcarboxamide IUPAC Name: N-(2-benzylideneoctylideneamino)-1-methylpyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate Traditional Name: N-[(2-hexyl-3-phenyl-prop-2-enylidene)amino]-1-methyl-pyridin-1-ium-3-carboxamide tosylate Formula: C29H35N3O4S MolecularWeight: 521.6709

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCC(=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/C22H27N3O.C7H8O3S/c1-3-4-5-7-13-20(16-19-11-8-6-9-12-19)17-23-24-22(26)21-14-10-15-25(2)18-21;1-6-2-4-7(5-3-6)11(8,9)10/h6,8-12,14-18H,3-5,7,13H2,1-2H3;2-5H,1H3,(H,8,9,10)