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

Systemtic Name: 1-(4-chlorophenyl)-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-chlorophenyl)-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 1-(4-chlorophenyl)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(4-chlorophenyl)-4-(phenylthio)-3-pyrroline-2,5-quinone Formula: C27H25ClN3O2S+ MolecularWeight: 491.0243

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=O)N(C3=O)C4=CC=C(C=C4)Cl)SC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=O)N(C3=O)C4=CC=C(C=C4)Cl)SC5=CC=CC=C5

InChI

InChI=1S/C27H24ClN3O2S/c28-21-11-13-22(14-12-21)31-26(32)24(25(27(31)33)34-23-9-5-2-6-10-23)30-17-15-29(16-18-30)19-20-7-3-1-4-8-20/h1-14H,15-19H2/p+1