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

Systemtic Name: 1-(2-fluorophenyl)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(2-fluorophenyl)-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 1-(2-fluorophenyl)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(2-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 3-(4-benzylpiperazin-4-ium-1-yl)-1-(2-fluorophenyl)-4-(phenylthio)-3-pyrroline-2,5-quinone Formula: C27H25FN3O2S+ MolecularWeight: 474.569703

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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=CC=C4F)SC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=O)N(C3=O)C4=CC=CC=C4F)SC5=CC=CC=C5

InChI

InChI=1S/C27H24FN3O2S/c28-22-13-7-8-14-23(22)31-26(32)24(25(27(31)33)34-21-11-5-2-6-12-21)30-17-15-29(16-18-30)19-20-9-3-1-4-10-20/h1-14H,15-19H2/p+1