4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)pyridine-3-carboxamide

Systemtic Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)pyridine-3-carboxamide Openeye Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)pyridine-3-carboxamide CAS Name: 4-methylbenzenesulfonate; 6-(1-methyl-3-pyridin-1-iumyl)-3-pyridinecarboxamide IUPAC Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)pyridine-3-carboxamide Traditional Name: 6-(1-methylpyridin-1-ium-3-yl)nicotinamide tosylate Formula: C19H19N3O4S MolecularWeight: 385.43686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C2=NC=C(C=C2)C(=O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C2=NC=C(C=C2)C(=O)N

InChI

InChI=1S/C12H11N3O.C7H8O3S/c1-15-6-2-3-10(8-15)11-5-4-9(7-14-11)12(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3,(H-,13,16);2-5H,1H3,(H,8,9,10)