(carboxymethyl)(dodecyl)dimethylazanium chloride

• ChemBase ID: 258587
• Molecular Formular: C16H34ClNO2
• Molecular Mass: 307.89966
• Monoisotopic Mass: 307.22780701
• SMILES: [N+](CC(=O)O)(CCCCCCCCCCCC)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CC(=O)O)(C)C.[Cl-]
• InChI: InChI=1S/C16H33NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;/h4-15H2,1-3H3;1H
• InChIKey: OTDMAGSUUOTZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carboxymethyl)(dodecyl)dimethylazanium chloride
• IUPAC Traditional name: (carboxymethyl)(dodecyl)dimethylazanium chloride
• Synonyms: (carboxymethyl)(dodecyl)dimethylazanium chloride

Database IDs

• MDL Number: MFCD11857835
• PubChem SID: 164314497
• PubChem CID: 171413

CALCULATED PROPERTIES

• Acid pKa: 2.61925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1563227
• LogD (pH = 7.4): 1.156791
• Log P: 0.3862645
• Molar Refractivity: 92.6679 cm^3
• Polarizability: 32.172718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.703

Product Information

• Purity: 95%