bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride

• ChemBase ID: 287091
• Molecular Formular: C19H42ClNO2
• Molecular Mass: 351.99528
• Monoisotopic Mass: 351.29040727
• SMILES: CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](CCO)(CCO)C.[Cl-]
• InChI: InChI=1S/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: AVOOFNQIYITEED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
• IUPAC Traditional name: bis(2-hydroxyethyl)(methyl)tetradecylazanium chloride
• Synonyms: Bis-(2-Hydroxyethyl)methyl-tetradecylammonium chloride

Database IDs

• CAS Number: 60687-90-3
• PubChem SID: 180672622
• PubChem CID: 21149487

CALCULATED PROPERTIES

• Acid pKa: 13.66683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41721454
• LogD (pH = 7.4): 0.41721895
• Log P: 0.41721448
• Molar Refractivity: 108.3699 cm^3
• Polarizability: 38.437824 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%