(2-{[3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 134410
• Molecular Formular: C44H82NO7P
• Molecular Mass: 768.098141
• Monoisotopic Mass: 767.5828906
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-
• InChIKey: DUUSFCFZBREELS-LXDDVLOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Phosphatidylcholine, β-(cis,cis,cis,cis-5,8,11,14-eicosatetraenoyl)-γ-O-hexadecyl; 1-O-Palmityl-2-arachidonoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 86288-11-1
• MDL Number: MFCD00065890
• PubChem SID: 162228686; 24898285
• PubChem CID: 14389476

CALCULATED PROPERTIES

• Acid pKa: 1.8550607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.848683
• LogD (pH = 7.4): 10.84878
• Log P: 8.82518
• Molar Refractivity: 238.9809 cm^3
• Polarizability: 88.71291 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57 °F

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~98% (TLC)
• Concentration: ~20 mg/mL in ethanol