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

Systemtic Name: 1-(4-methylphenyl)-3-(4-methylphenyl)sulfanyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrrole-2,5-dione Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(p-tolyl)-4-(p-tolylsulfanyl)pyrrole-2,5-dione CAS Name: 1-(4-methylphenyl)-3-[(4-methylphenyl)thio]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methylphenyl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(p-tolyl)-4-(p-tolylthio)-3-pyrroline-2,5-quinone Formula: C29H30N3O2S+ MolecularWeight: 484.6324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H29N3O2S/c1-21-8-12-24(13-9-21)32-28(33)26(27(29(32)34)35-25-14-10-22(2)11-15-25)31-18-16-30(17-19-31)20-23-6-4-3-5-7-23/h3-15H,16-20H2,1-2H3/p+1