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

Systemtic Name: 1-phenethyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-phenethyl-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 1-phenethyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-phenethyl-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-phenethyl-4-(phenylthio)-3-pyrroline-2,5-quinone Formula: C29H30N3O2S+ MolecularWeight: 484.6324

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=O)N(C3=O)CCC4=CC=CC=C4)SC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=O)N(C3=O)CCC4=CC=CC=C4)SC5=CC=CC=C5

InChI

InChI=1S/C29H29N3O2S/c33-28-26(31-20-18-30(19-21-31)22-24-12-6-2-7-13-24)27(35-25-14-8-3-9-15-25)29(34)32(28)17-16-23-10-4-1-5-11-23/h1-15H,16-22H2/p+1