2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol

Systemtic Name: 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol Openeye Name: 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol CAS Name: 2-[4-[3-(1H-benzimidazol-2-ylthio)-4-nitrophenyl]-1-piperazin-1-iumyl]ethanol IUPAC Name: 2-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-4-nitrophenyl]piperazin-1-ium-1-yl]ethanol Traditional Name: 2-[4-[3-(1H-benzimidazol-2-ylthio)-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol Formula: C19H22N5O3S+ MolecularWeight: 400.47468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCO)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3

Isomeric SMILES

C1CN(CC[NH+]1CCO)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C19H21N5O3S/c25-12-11-22-7-9-23(10-8-22)14-5-6-17(24(26)27)18(13-14)28-19-20-15-3-1-2-4-16(15)21-19/h1-6,13,25H,7-12H2,(H,20,21)/p+1