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

Systemtic Name: ethyl 4-[(1-methylpyridin-1-ium-3-yl)carbonylhydrazinylidene]pentanoate; 4-methylbenzenesulfonate Openeye Name: ethyl 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazono]pentanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 4-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]hydrazinylidene]pentanoic acid ethyl ester IUPAC Name: ethyl 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazinylidene]pentanoate; 4-methylbenzenesulfonate Traditional Name: 4-[(1-methylpyridin-1-ium-3-carbonyl)hydrazono]valeric acid ethyl ester tosylate Formula: C21H27N3O6S MolecularWeight: 449.52058

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N3O3.C7H8O3S/c1-4-20-13(18)8-7-11(2)15-16-14(19)12-6-5-9-17(3)10-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9-10H,4,7-8H2,1-3H3;2-5H,1H3,(H,8,9,10)