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

Systemtic Name: 1-(4-ethoxyphenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-ethoxyphenyl)-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 1-(4-ethoxyphenyl)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-4-(phenylthio)-1-p-phenetyl-3-pyrroline-2,5-quinone Formula: C29H30N3O3S+ MolecularWeight: 500.6318

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

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