trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide

• ChemBase编号: 270087
• 分子式: C12H22ClIN2O
• 平均质量: 372.67335
• 单一同位素质量: 372.04653901
• SMILES: [N+](CCOc1ccc(NC)cc1)(C)(C)C.[I-].Cl
• Canonical SMILES: CNc1ccc(cc1)OCC[N+](C)(C)C.Cl.[I-]
• InChI: InChI=1S/C12H21N2O.ClH.HI/c1-13-11-5-7-12(8-6-11)15-10-9-14(2,3)4;;/h5-8,13H,9-10H2,1-4H3;2*1H/q+1;;/p-1
• InChIKey: WDVGXYJPAZCBHM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide
• IUPAC传统名: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide
• 别名: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide

登记号

• MDL号: MFCD17167204
• PubChem SID: 164325997
• PubChem CID: 50988029

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.25363
• LogD (pH = 7.4): -2.8635085
• Log P: -2.8553395
• 摩尔折射率: 76.6477 cm^3
• 极化性: 24.662437 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160 - 162°C
• 疏水性(logP): -2.124

产品相关信息

• 纯度: 95%