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

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylidene)pentylideneamino]pyridin-1-ium-3-carboxamide Openeye Name: N-(2-benzylidenepentylideneamino)-1-methyl-pyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-[2-(phenylmethylene)pentylideneamino]-3-pyridin-1-iumcarboxamide IUPAC Name: N-(2-benzylidenepentylideneamino)-1-methylpyridin-1-ium-3-carboxamide; 4-methylbenzenesulfonate Traditional Name: 1-methyl-N-[(3-phenyl-2-propyl-prop-2-enylidene)amino]pyridin-1-ium-3-carboxamide tosylate Formula: C26H29N3O4S MolecularWeight: 479.59116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCC(=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/C19H21N3O.C7H8O3S/c1-3-8-17(13-16-9-5-4-6-10-16)14-20-21-19(23)18-11-7-12-22(2)15-18;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-15H,3,8H2,1-2H3;2-5H,1H3,(H,8,9,10)