1-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]-4-(phenylmethyl)piperazin-1-ium

Systemtic Name: 1-[[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]methyl]-4-(phenylmethyl)piperazin-1-ium Openeye Name: 1-benzyl-4-[[3-nitro-4-(p-tolylsulfanyl)phenyl]methyl]piperazin-4-ium CAS Name: 1-[[4-[(4-methylphenyl)thio]-3-nitrophenyl]methyl]-4-(phenylmethyl)piperazin-1-ium IUPAC Name: 1-benzyl-4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperazin-4-ium Traditional Name: 1-benzyl-4-[3-nitro-4-(p-tolylthio)benzyl]piperazin-4-ium Formula: C25H28N3O2S+ MolecularWeight: 434.57372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O2S/c1-20-7-10-23(11-8-20)31-25-12-9-22(17-24(25)28(29)30)19-27-15-13-26(14-16-27)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3/p+1