4-methylbenzenesulfonate; 1-methyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]pyridin-1-ium-3-carboxamide

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]pyridin-1-ium-3-carboxamide Openeye Name: 4-methylbenzenesulfonate; 1-methyl-N-[(E)-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]amino]pyridin-1-ium-3-carboxamide CAS Name: 4-methylbenzenesulfonate; 1-methyl-N-[(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-ylideneamino]-3-pyridin-1-iumcarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]pyridin-1-ium-3-carboxamide Traditional Name: 1-methyl-N-[(E)-[1-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]amino]pyridin-1-ium-3-carboxamide tosylate Formula: C27H35N3O4S MolecularWeight: 497.6495

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1)(C)C)C=CC(=NNC(=O)C2=C[N+](=CC=C2)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C(CCC1)(C)C)C=C/C(=N/NC(=O)C2=C[N+](=CC=C2)C)/C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H27N3O.C7H8O3S/c1-15-8-6-12-20(3,4)18(15)11-10-16(2)21-22-19(24)17-9-7-13-23(5)14-17;1-6-2-4-7(5-3-6)11(8,9)10/h7,9-11,13-14H,6,8,12H2,1-5H3;2-5H,1H3,(H,8,9,10)/b11-10?,21-16+;