[2-acetamido-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]trimethylazanium iodide

• ChemBase ID: 158890
• Molecular Formular: C13H25IN2O5
• Molecular Mass: 416.25247
• Monoisotopic Mass: 416.08081991
• SMILES: C(C[N+](C)(C)C)(C(=O)OCC)(C(=O)OCC)NC(=O)C.[I-]
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(C[N+](C)(C)C)NC(=O)C.[I-]
• InChI: InChI=1S/C13H24N2O5.HI/c1-7-19-11(17)13(14-10(3)16,9-15(4,5)6)12(18)20-8-2;/h7-9H2,1-6H3;1H
• InChIKey: VKFCSEOFIDZTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-acetamido-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]trimethylazanium iodide
• IUPAC Traditional name: [2-acetamido-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]trimethylazanium iodide
• Synonyms: 2-(Acetylamino)-3-ethoxy-2-(ethoxycarbonyl)-N,N,N-trimethyl-3-oxo-1-propanaminiu Iodide; (2-Acetamido-2,2-dicarboxyethyl)trimethyl-ammonium Iodide Diethyl Ester; (2-Acetamido-2,2-dicarboxyethyl)trimethylammonium Iodide Diethyl Ester

Database IDs

• CAS Number: 7689-61-4
• PubChem SID: 162253025
• PubChem CID: 14317082

CALCULATED PROPERTIES

• Acid pKa: 11.234223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.396527
• LogD (pH = 7.4): -4.387666
• Log P: -4.3966413
• Molar Refractivity: 84.3601 cm^3
• Polarizability: 28.972569 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true