5-{3-[diethyl(methyl)azaniumyl]propyl}-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium methanesulfonoperoxoate sulfonoperoxoate

• ChemBase ID: 176938
• Molecular Formular: C34H46N4O12S2
• Molecular Mass: 766.87864
• Monoisotopic Mass: 766.25536493
• SMILES: c12c(c([n+](c3c1ccc(c3)NC(=O)OCC)CCC[N+](C)(CC)CC)c1ccccc1)cc(cc2)NC(=O)OCC.CS(=O)(=O)O[O-].S(=O)(=O)O[O-]
• Canonical SMILES: [O-]OS(=O)(=O)C.[O-]OS(=O)=O.CCOC(=O)Nc1ccc2c(c1)[n+](CCC[N+](CC)(CC)C)c(c1c2ccc(c1)NC(=O)OCC)c1ccccc1
• InChI: InChI=1S/C33H40N4O4.CH4O4S.H2O4S/c1-6-37(5,7-2)21-13-20-36-30-23-26(35-33(39)41-9-4)17-19-28(30)27-18-16-25(34-32(38)40-8-3)22-29(27)31(36)24-14-11-10-12-15-24;1-6(3,4)5-2;1-4-5(2)3/h10-12,14-19,22-23H,6-9,13,20-21H2,1-5H3;2H,1H3;1,5H
• InChIKey: MIDIJYYREUVWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[diethyl(methyl)azaniumyl]propyl}-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium methanesulfonoperoxoate sulfonoperoxoate
• IUPAC Traditional name: 5-{3-[diethyl(methyl)ammonio]propyl}-3,8-bis[(ethoxycarbonyl)amino]-6-phenylphenanthridin-5-ium methanesulfonoperoxoate sulfonoperoxoate
• Synonyms: 3,8-Bisethoxycarbonylamino-5-[3-(diethylmethylammonio)propyl]-6-phenylphenanthridinium Hydrogen Sulfate Methyl Sulfate; Propidium Diethylcarbamate Hydrogen Sulfate Methyl Sulfate

Database IDs

• PubChem SID: 164232848
• PubChem CID: 71751782

CALCULATED PROPERTIES

• Acid pKa: 12.374863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5547078
• LogD (pH = 7.4): -2.5544274
• Log P: -2.5547113
• Molar Refractivity: 178.6138 cm^3
• Polarizability: 66.67075 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P770550

Propidium Diethylcarbamate is a phenanthridine compound, a class of compounds with reported activity against several species of trypanosomes.