3-azanyl-4-(4-cyano-1-oxidanidyl-pyridin-1-ium-3-yl)sulfanyl-benzoate

Systemtic Name: 3-azanyl-4-(4-cyano-1-oxidanidyl-pyridin-1-ium-3-yl)sulfanyl-benzoate Openeye Name: 3-amino-4-(4-cyano-1-oxido-pyridin-1-ium-3-yl)sulfanyl-benzoate CAS Name: 3-amino-4-[(4-cyano-1-oxido-3-pyridin-1-iumyl)thio]benzoate IUPAC Name: 3-amino-4-(4-cyano-1-oxidopyridin-1-ium-3-yl)sulfanylbenzoate Traditional Name: 3-amino-4-[(4-cyano-1-oxido-pyridin-1-ium-3-yl)thio]benzoate Formula: C13H8N3O3S- MolecularWeight: 286.28592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)[O-])N)SC2=C(C=C[N+](=C2)[O-])C#N

Isomeric SMILES

C1=CC(=C(C=C1C(=O)[O-])N)SC2=C(C=C[N+](=C2)[O-])C#N

InChI

InChI=1S/C13H9N3O3S/c14-6-9-3-4-16(19)7-12(9)20-11-2-1-8(13(17)18)5-10(11)15/h1-5,7H,15H2,(H,17,18)/p-1