4-methylbenzenesulfonate; N-(1-methylpyridin-1-ium-3-yl)-2-oxidanylidene-propanamide

Systemtic Name: 4-methylbenzenesulfonate; N-(1-methylpyridin-1-ium-3-yl)-2-oxidanylidene-propanamide Openeye Name: 4-methylbenzenesulfonate; N-(1-methylpyridin-1-ium-3-yl)-2-oxo-propanamide CAS Name: 4-methylbenzenesulfonate; N-(1-methyl-3-pyridin-1-iumyl)-2-oxopropanamide IUPAC Name: 4-methylbenzenesulfonate; N-(1-methylpyridin-1-ium-3-yl)-2-oxopropanamide Traditional Name: 2-keto-N-(1-methylpyridin-1-ium-3-yl)propionamide tosylate Formula: C16H18N2O5S MolecularWeight: 350.38952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)C(=O)NC1=C[N+](=CC=C1)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)C(=O)NC1=C[N+](=CC=C1)C

InChI

InChI=1S/C9H10N2O2.C7H8O3S/c1-7(12)9(13)10-8-4-3-5-11(2)6-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)