4-methylbenzenesulfonate; methyl 4-[(1-methylpyridin-1-ium-3-yl)carbonylhydrazinylidene]pentanoate

Systemtic Name: 4-methylbenzenesulfonate; methyl 4-[(1-methylpyridin-1-ium-3-yl)carbonylhydrazinylidene]pentanoate Openeye Name: 4-methylbenzenesulfonate; methyl 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazono]pentanoate CAS Name: 4-methylbenzenesulfonate; 4-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]hydrazinylidene]pentanoic acid methyl ester IUPAC Name: 4-methylbenzenesulfonate; methyl 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazinylidene]pentanoate Traditional Name: 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazono]valeric acid methyl ester tosylate Formula: C20H25N3O6S MolecularWeight: 435.494

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17N3O3.C7H8O3S/c1-10(6-7-12(17)19-3)14-15-13(18)11-5-4-8-16(2)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8-9H,6-7H2,1-3H3;2-5H,1H3,(H,8,9,10)