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

Systemtic Name: 1-(diphenylmethyl)-4-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]piperazine-1,4-diium Openeye Name: 1-benzhydryl-4-[[3-nitro-4-(p-tolylsulfanyl)phenyl]methyl]piperazine-1,4-diium CAS Name: 1-(diphenylmethyl)-4-[[4-[(4-methylphenyl)thio]-3-nitrophenyl]methyl]piperazine-1,4-diium IUPAC Name: 1-benzhydryl-4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperazine-1,4-diium Traditional Name: 1-benzhydryl-4-[3-nitro-4-(p-tolylthio)benzyl]piperazine-1,4-diium Formula: C31H33N3O2S+2 MolecularWeight: 511.67762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H31N3O2S/c1-24-12-15-28(16-13-24)37-30-17-14-25(22-29(30)34(35)36)23-32-18-20-33(21-19-32)31(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-17,22,31H,18-21,23H2,1H3/p+2