{2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase编号: 132594
• 分子式: C25H53N2O6P
• 平均质量: 508.671881
• 单一同位素质量: 508.36412406
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
• InChI: InChI=1S/C25H53N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-22-24(31-5)23-33-34(29,30)32-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)
• InChIKey: GLZQVYDFXUECNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC传统名: {2-[(3-hexadecanamido-2-methoxypropyl phosphonato)oxy]ethyl}trimethylazanium
• 别名: rac-2-Methoxy-3-hexadecanamido-1-propylphosphocholine

登记号

• CAS号: 163751-35-7
• MDL号: MFCD00270003
• PubChem SID: 24897186; 162226871
• PubChem CID: 361653

理论计算性质

• Acid pKa: 1.8610868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1302109
• LogD (pH = 7.4): 3.1303084
• Log P: 2.2088294
• 摩尔折射率: 148.9747 cm^3
• 极化性: 55.159016 Å^3
• 极化表面积: 96.92 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90%
• 杂质: ≤0.5 mol/mol (NH4)2CO3

详细说明

Sigma Aldrich - M7795

Biochem/physiol Actions
Protein kinase C inhibitor.