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

Systemtic Name: 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-imidazol-2-yl)thio]phenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]phenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-imidazol-2-yl)thio]phenyl]sulfonyl-piperazin-1-ium Formula: C20H22N5O4S2+ MolecularWeight: 460.54978

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=NC=C(N3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NC=C(N3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O4S2/c1-23-9-11-24(12-10-23)31(28,29)16-7-8-19(18(13-16)25(26)27)30-20-21-14-17(22-20)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,21,22)/p+1