1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitro-phenyl]methyl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[[4-[(4-chlorophenyl)thio]-3-nitrophenyl]methyl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methyl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[4-[(4-chlorophenyl)thio]-3-nitro-benzyl]-4-methyl-piperazine-1,4-diium Formula: C18H22ClN3O2S+2 MolecularWeight: 379.90418

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)CC2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CC[NH+](CC1)CC2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H20ClN3O2S/c1-20-8-10-21(11-9-20)13-14-2-7-18(17(12-14)22(23)24)25-16-5-3-15(19)4-6-16/h2-7,12H,8-11,13H2,1H3/p+2