[2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid

• ChemBase编号: 4872
• 分子式: C16H38O6P3+
• 平均质量: 419.390603
• 单一同位素质量: 419.18812383
• SMILES: CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCC[P+](CC(P(=O)(O)O)P(=O)(O)O)(C)C
• InChI: InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
• InChIKey: QCMHKGWUOSRYCF-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: [2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid
• IUPAC传统名: 2-(dodecyldimethylphosphaniumyl)-1-phosphonoethylphosphonic acid
• 别名: (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

登记号

• PubChem SID: 160968304; 99443692
• PubChem CID: 24836815

理论计算性质

JChem

• Acid pKa: 1.1528982
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8240036
• LogD (pH = 7.4): -1.9923469
• Log P: 2.7676911
• 摩尔折射率: 104.3088 cm^3
• 极化性: 41.73699 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.6
• 溶解度: 1.14e-01 g/l

详细说明

DrugBank - DB07221

Drug information: experimental