tris(2-hydroxyethyl)azanium octadecanoate

• ChemBase ID: 111424
• Molecular Formular: C24H51NO5
• Molecular Mass: 433.66544
• Monoisotopic Mass: 433.37672374
• SMILES: OCC[NH+](CCO)CCO.CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: OCC[NH+](CCO)CCO.CCCCCCCCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1S/C18H36O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2-17H2,1H3,(H,19,20);8-10H,1-6H2
• InChIKey: ZHALDANPYXAMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-hydroxyethyl)azanium octadecanoate
• IUPAC Traditional name: formula 300; tris(2-hydroxyethyl)azanium
• Synonyms: TRIETHANOLAMINE STEARATE

Database IDs

• CAS Number: 4568-28-9
• EC Number: 224-945-5
• PubChem SID: 162097113
• PubChem CID: 20701

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42°C

DETAILS

MP Biomedicals - 05219125

MP Biomedicals Rare Chemical collection