magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate

• ChemBase编号: 811327
• 分子式: C13H20MgNO9+
• 平均质量: 358.6042
• 单一同位素质量: 358.09884793
• SMILES: OC(CC(=O)OC(C[N+](C)(C)C)CC(=O)O)(CC(=O)[O-])C(=O)[O-].[Mg+2]
• Canonical SMILES: OC(=O)CC(C[N+](C)(C)C)OC(=O)CC(C(=O)[O-])(CC(=O)[O-])O.[Mg+2]
• InChI: InChI=1S/C13H21NO9.Mg/c1-14(2,3)7-8(4-9(15)16)23-11(19)6-13(22,12(20)21)5-10(17)18;/h8,22H,4-7H2,1-3H3,(H2-,15,16,17,18,20,21);/q;+2/p-1
• InChIKey: YBDCCTIHUMWPMB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate
• IUPAC传统名: magnesium(2+) ion 2-(2-{[1-carboxy-3-(trimethylammonio)propan-2-yl]oxy}-2-oxoethyl)-2-hydroxybutanedioate
• 别名: L-CARNITINE MAGNESIUM CITRATE

登记号

• CAS号: 134620-06-7

理论计算性质

• Acid pKa: 3.1055262
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -7.180969
• LogD (pH = 7.4): -10.586173
• Log P: -5.5457225
• 摩尔折射率: 106.4541 cm^3
• 极化性: 29.242594 Å^3
• 极化表面积: 164.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%