(6-{[2-(acetyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium

• ChemBase ID: 133669
• Molecular Formular: C32H66NO7P
• Molecular Mass: 607.842701
• Monoisotopic Mass: 607.45769009
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(OC(=O)C)COP(=O)(OCCCCCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C32H66NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-37-29-32(40-31(2)34)30-39-41(35,36)38-28-25-22-20-23-26-33(3,4)5/h32H,6-30H2,1-5H3
• InChIKey: BHJZCBICHQXZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[2-(acetyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium
• IUPAC Traditional name: (6-{[2-(acetyloxy)-3-(octadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium
• Synonyms: L-α-Phosphatidyl[N,N,N-trimethyl]hexanolamine, β-acetyl, γ-hexadecyl; 1-O-Palmityl-2-acetyl-sn-glycero-3-phospho-(N,N,N-trimethyl)hexanolamine

Database IDs

• CAS Number: 99103-16-9
• MDL Number: MFCD00077384
• PubChem SID: 162227946; 24895530
• PubChem CID: 10461335

CALCULATED PROPERTIES

• Acid pKa: 1.9157491
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3937497
• LogD (pH = 7.4): 6.3938603
• Log P: 4.3702607
• Molar Refractivity: 179.5846 cm^3
• Polarizability: 67.58716 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95%