1-(4-methylphenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]-4-phenylsulfanyl-pyrrole-2,5-dione

Systemtic Name: 1-(4-methylphenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-4-phenylsulfanyl-1-(p-tolyl)pyrrole-2,5-dione CAS Name: 1-(4-methylphenyl)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-4-(phenylthio)-1-(p-tolyl)-3-pyrroline-2,5-quinone Formula: C28H28N3O2S+ MolecularWeight: 470.60582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C28H27N3O2S/c1-21-12-14-23(15-13-21)31-27(32)25(26(28(31)33)34-24-10-6-3-7-11-24)30-18-16-29(17-19-30)20-22-8-4-2-5-9-22/h2-15H,16-20H2,1H3/p+1