4-methylbenzenesulfonate; (2E)-2-(phenylmethylidene)-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine

Systemtic Name: 4-methylbenzenesulfonate; (2E)-2-(phenylmethylidene)-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine Openeye Name: (2E)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; (2E)-2-(phenylmethylene)-7-(1-pyridin-1-iumyl)-3,4,5,6-tetrahydroazepine IUPAC Name: (2E)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine; 4-methylbenzenesulfonate Traditional Name: (2E)-2-benzal-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine tosylate Formula: C25H26N2O3S MolecularWeight: 434.55054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CCC(=NC(=CC2=CC=CC=C2)C1)[N+]3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CCC(=N/C(=C/C2=CC=CC=C2)/C1)[N+]3=CC=CC=C3

InChI

InChI=1S/C18H19N2.C7H8O3S/c1-3-9-16(10-4-1)15-17-11-5-6-12-18(19-17)20-13-7-2-8-14-20;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7-10,13-15H,5-6,11-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b17-15+;