{2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride

• ChemBase ID: 164812
• Molecular Formular: C19H39Cl2N3O8S2
• Molecular Mass: 572.56426
• Monoisotopic Mass: 571.15556258
• SMILES: C(OC(=O)CC(O)(CC(=O)OCC[N+](C)(C)C)C(=O)NCCSS(=O)(=O)C)C[N+](C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: O=C(CC(C(=O)NCCSS(=O)(=O)C)(CC(=O)OCC[N+](C)(C)C)O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C19H38N3O8S2.2ClH/c1-21(2,3)9-11-29-16(23)14-19(26,15-17(24)30-12-10-22(4,5)6)18(25)20-8-13-31-32(7,27)28;;/h26H,8-15H2,1-7H3;2*1H/q+1;;/p-1
• InChIKey: FRESMCGPIDVBRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride
• IUPAC Traditional name: {2-[(3-hydroxy-3-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}-5-oxo-5-[2-(trimethylammonio)ethoxy]pentanoyl)oxy]ethyl}trimethylazanium dichloride
• Synonyms: Citric Acid (3-Methanethiosulfonate Ethyl Amide) 1,5-Bis(Choline Ester Chloride)Discontinued

Database IDs

• PubChem SID: 162258946
• PubChem CID: 71314879

CALCULATED PROPERTIES

• Acid pKa: 12.267823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -10.389244
• LogD (pH = 7.4): -10.389129
• Log P: -10.389245
• Molar Refractivity: 145.4005 cm^3
• Polarizability: 49.502235 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C521050

MTS reagent with two positive charges, a possible substrate used in the synthesis of Schizokinen, Homoschizokinen.