1-(4-butylphenyl)-3-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-4-phenylsulfanyl-pyrrole-2,5-dione

Systemtic Name: 1-(4-butylphenyl)-3-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-4-phenylsulfanyl-pyrrole-2,5-dione Openeye Name: 1-(4-butylphenyl)-3-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-4-phenylsulfanyl-pyrrole-2,5-dione CAS Name: 1-(4-butylphenyl)-3-[methyl-(1-methyl-4-piperidin-1-iumyl)amino]-4-(phenylthio)pyrrole-2,5-dione IUPAC Name: 1-(4-butylphenyl)-3-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-4-phenylsulfanylpyrrole-2,5-dione Traditional Name: 1-(4-butylphenyl)-3-[methyl-(1-methylpiperidin-1-ium-4-yl)amino]-4-(phenylthio)-3-pyrroline-2,5-quinone Formula: C27H34N3O2S+ MolecularWeight: 464.64276

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N(C)C4CC[NH+](CC4)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N(C)C4CC[NH+](CC4)C

InChI

InChI=1S/C27H33N3O2S/c1-4-5-9-20-12-14-22(15-13-20)30-26(31)24(29(3)21-16-18-28(2)19-17-21)25(27(30)32)33-23-10-7-6-8-11-23/h6-8,10-15,21H,4-5,9,16-19H2,1-3H3/p+1