trimethyl(2-oxoethyl)azanium

• ChemBase编号: 3988
• 分子式: C5H12NO+
• 平均质量: 102.15488
• 单一同位素质量: 102.09188901
• SMILES: C[N+](C)(C)CC=O
• Canonical SMILES: O=CC[N+](C)(C)C
• InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
• InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: trimethyl(2-oxoethyl)azanium
• IUPAC传统名: BTL; betaine aldehyde
• 别名: [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde; Betaine aldehyde; Glycine betaine aldehyde

登记号

• CAS号: 7418-61-3
• PubChem SID: 160967423; 46508227
• PubChem CID: 249
• Chemspider ID: 244
• 维基百科标题: Glycine_betaine_aldehyde

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -4.6528
• LogD (pH = 7.4): -4.6528
• Log P: -4.6528
• 摩尔折射率: 41.0609 cm^3
• 极化性: 11.475996 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.69
• LOG S: -2.17
• 溶解度: 9.32e-01 g/l

详细说明

DrugBank - DB04401

Drug information: experimental