(2-{[2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 133577
• Molecular Formular: C26H54NO7P
• Molecular Mass: 523.683221
• Monoisotopic Mass: 523.3637897
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3
• InChIKey: IHNKQIMGVNPMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: L-α-Lysophosphatidylcholine, stearoyl; Lysolecithin, stearoyl; 1-Stearoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 19420-57-6
• MDL Number: MFCD00050427
• PubChem SID: 24896302; 162227854
• PubChem CID: 86556

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1053834
• LogD (pH = 7.4): 4.1054797
• Log P: 2.0818799
• Molar Refractivity: 151.4757 cm^3
• Polarizability: 56.491364 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

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%