1-methyl-4-[3-nitro-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[3-nitro-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanyl-phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[3-nitro-4-[(1-phenyl-5-tetrazolyl)thio]phenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylphenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[3-nitro-4-[(1-phenyltetrazol-5-yl)thio]phenyl]sulfonyl-piperazin-1-ium Formula: C18H20N7O4S2+ MolecularWeight: 462.5259

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=NN3C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=NN3C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H19N7O4S2/c1-22-9-11-23(12-10-22)31(28,29)15-7-8-17(16(13-15)25(26)27)30-18-19-20-21-24(18)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1