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

Systemtic Name: 1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-(p-tolylsulfanyl)pyrrole-2,5-dione CAS Name: 1-(4-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)-4-(p-tolylthio)-3-pyrroline-2,5-quinone Formula: C29H30N3O3S+ MolecularWeight: 500.6318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C29H29N3O3S/c1-21-8-14-25(15-9-21)36-27-26(28(33)32(29(27)34)23-10-12-24(35-2)13-11-23)31-18-16-30(17-19-31)20-22-6-4-3-5-7-22/h3-15H,16-20H2,1-2H3/p+1