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

Systemtic Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)-1-oxidanidyl-pyridin-1-ium-3-carboxamide Openeye Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)-1-oxido-pyridin-1-ium-3-carboxamide CAS Name: 4-methylbenzenesulfonate; 6-(1-methyl-3-pyridin-1-iumyl)-1-oxido-3-pyridin-1-iumcarboxamide IUPAC Name: 4-methylbenzenesulfonate; 6-(1-methylpyridin-1-ium-3-yl)-1-oxidopyridin-1-ium-3-carboxamide Traditional Name: 6-(1-methylpyridin-1-ium-3-yl)-1-oxido-pyridin-1-ium-3-carboxamide tosylate Formula: C19H19N3O5S MolecularWeight: 401.43626

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H11N3O2.C7H8O3S/c1-14-6-2-3-9(7-14)11-5-4-10(12(13)16)8-15(11)17;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)