(2-aminoethyl)trimethylazanium trifluoroacetic acid bromide

• ChemBase编号: 160146
• 分子式: C7H16BrF3N2O2
• 平均质量: 297.1133496
• 单一同位素质量: 296.03472442
• SMILES: NCC[N+](C)(C)C.[Br-].C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C5H15N2.C2HF3O2.BrH/c1-7(2,3)5-4-6;3-2(4,5)1(6)7;/h4-6H2,1-3H3;(H,6,7);1H/q+1;;/p-1
• InChIKey: UMAQCJCHRFPXHT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-aminoethyl)trimethylazanium trifluoroacetic acid bromide
• IUPAC传统名: (2-aminoethyl)trimethylazanium trifluoroacetic acid bromide
• 别名: 2-Amino-N,N,N-trimethyl-ethanaminium Bromide Trifluoroacetic Acid; 2-Aminoethyl Trimethylammonium Bromide, Trifluoroacetic Acid

登记号

• PubChem SID: 162254281
• PubChem CID: 46780274

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -7.066657
• LogD (pH = 7.4): -5.374799
• Log P: -4.7691507
• 摩尔折射率: 43.8515 cm^3
• 极化性: 12.939269 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Gel