4-methylbenzenesulfonate; 2-(3-methylimidazol-3-ium-1-yl)-5-nitro-1-oxidanidyl-pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-(3-methylimidazol-3-ium-1-yl)-5-nitro-1-oxidanidyl-pyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 2-(3-methylimidazol-3-ium-1-yl)-5-nitro-1-oxido-pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 2-(3-methyl-1-imidazol-3-iumyl)-5-nitro-1-oxidopyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 2-(3-methylimidazol-3-ium-1-yl)-5-nitro-1-oxidopyridin-1-ium Traditional Name: 2-(3-methylimidazol-3-ium-1-yl)-5-nitro-1-oxido-pyridin-1-ium tosylate Formula: C16H16N4O6S MolecularWeight: 392.38644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H9N4O3.C7H8O3S/c1-10-4-5-11(7-10)9-3-2-8(13(15)16)6-12(9)14;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1