{2-[(2-ethoxy-3-hexadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium hydrate

• ChemBase编号: 169904
• 分子式: C26H57N2O7P
• 平均质量: 540.713741
• 单一同位素质量: 540.3903388
• SMILES: O(C(COP(=O)([O-])OCC[N+](C)(C)C)CNC(=O)CCCCCCCCCCCCCCC)CC.O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OCC.O
• InChI: InChI=1S/C26H55N2O6P.H2O/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)27-23-25(32-7-2)24-34-35(30,31)33-22-21-28(3,4)5;/h25H,6-24H2,1-5H3,(H-,27,29,30,31);1H2
• InChIKey: QPBDNEXGCWELGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2-ethoxy-3-hexadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium hydrate
• IUPAC传统名: {2-[(2-ethoxy-3-hexadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium hydrate
• 别名: rac-3-Hexadecanamido-2-ethoxypropan-1-ol Phosphocholine Monohydrate

登记号

• PubChem SID: 162264036
• PubChem CID: 71317216

理论计算性质

• Acid pKa: 1.8610845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4870188
• LogD (pH = 7.4): 3.4871163
• Log P: 2.5656402
• 摩尔折射率: 153.7233 cm^3
• 极化性: 56.995605 Å^3
• 极化表面积: 96.92 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H293000

Shows strong inhibitory action against neoplastic cell growth in vitro as well as inhibiting Protein Kinase C.This compounds contains ammonium carbonate.

参考文献

• Marx, M.H., et al.: J. Med. Chem., 31, 858 (1988)