[2,3-bis(octadecanoyloxy)propyl](2-hydroxyethyl)dimethylazanium acetate

• ChemBase ID: 131718
• Molecular Formular: C45H89NO7
• Molecular Mass: 756.19066
• Monoisotopic Mass: 755.66390419
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC.CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C.CCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](CCO)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H86NO5.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)48-40-41(39-44(3,4)37-38-45)49-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h41,45H,5-40H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: DRUSFJBLMPJNIZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(octadecanoyloxy)propyl](2-hydroxyethyl)dimethylazanium acetate
• IUPAC Traditional name: [2,3-bis(octadecanoyloxy)propyl](2-hydroxyethyl)dimethylazanium acetate
• Synonyms: Dimethyl-DL-2,3-distearoyloxypropyl(2-hydroxyethyl)ammonium acetate

Database IDs

• CAS Number: 13106-14-4
• MDL Number: MFCD00036853
• PubChem SID: 162225995
• PubChem CID: 160880

CALCULATED PROPERTIES

• Acid pKa: 13.968234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.637676
• LogD (pH = 7.4): 9.637678
• Log P: 9.637676
• Molar Refractivity: 220.0356 cm^3
• Polarizability: 83.55827 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - D6531

Biochem/physiol Actions
Stimulator of HeLa cell alkaline phosphatase.1