(2,2-dimethyl-3-oxobutyl)trimethylazanium bromide

• ChemBase编号: 83528
• 分子式: C9H20BrNO
• 平均质量: 238.1652
• 单一同位素质量: 237.07282627
• SMILES: [N+](CC(C(=O)C)(C)C)(C)(C)C.[Br-]
• Canonical SMILES: CC(=O)C(C[N+](C)(C)C)(C)C.[Br-]
• InChI: InChI=1S/C9H20NO.BrH/c1-8(11)9(2,3)7-10(4,5)6;/h7H2,1-6H3;1H/q+1;/p-1
• InChIKey: OLRYWIIWJZFWTR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2,2-dimethyl-3-oxobutyl)trimethylazanium bromide
• IUPAC传统名: (2,2-dimethyl-3-oxobutyl)trimethylazanium bromide
• 别名: (2,2-dimethyl-3-oxobutyl)(trimethyl)ammonium bromide

登记号

• MDL号: MFCD00101470
• PubChem SID: 162070645
• PubChem CID: 2780457

理论计算性质

• Acid pKa: 18.11946
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.828545
• LogD (pH = 7.4): -2.828545
• Log P: -2.828545
• 摩尔折射率: 59.3123 cm^3
• 极化性: 18.843441 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true