(2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 153571
• Molecular Formular: C25H52NO7P
• Molecular Mass: 509.656641
• Monoisotopic Mass: 509.34813964
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1
• InChIKey: SRRQPVVYXBTRQK-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Lysophosphatidylcholine, heptadecanoyl; Lysolecithin, heptadecanoyl; 1-Heptadecanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 50930-23-9
• MDL Number: MFCD00133433
• PubChem SID: 162247710; 24896399
• PubChem CID: 24779463

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6608148
• LogD (pH = 7.4): 3.6609108
• Log P: 1.6373111
• Molar Refractivity: 146.8747 cm^3
• Polarizability: 54.65596 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 25
• 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: ~99%
• Empirical Formula (Hill Notation): C25H52NO7P