trimethyl({[2-(propan-2-yloxy)-5-[(trimethylazaniumyl)methyl]phenyl]methyl})azanium diiodide

• ChemBase编号: 191742
• 分子式: C17H32I2N2O
• 平均质量: 534.25772
• 单一同位素质量: 534.06040965
• SMILES: c1(c(OC(C)C)ccc(c1)C[N+](C)(C)C)C[N+](C)(C)C.[I-].[I-]
• Canonical SMILES: CC(Oc1ccc(cc1C[N+](C)(C)C)C[N+](C)(C)C)C.[I-].[I-]
• InChI: InChI=1S/C17H32N2O.2HI/c1-14(2)20-17-10-9-15(12-18(3,4)5)11-16(17)13-19(6,7)8;;/h9-11,14H,12-13H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: NTUGFWKHCGTUDV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: trimethyl({[2-(propan-2-yloxy)-5-[(trimethylazaniumyl)methyl]phenyl]methyl})azanium diiodide
• IUPAC传统名: ({2-isopropoxy-5-[(trimethylammonio)methyl]phenyl}methyl)trimethylazanium diiodide

登记号

• PubChem SID: 164247652
• PubChem CID: 44655514

理论计算性质

• Acid pKa: 16.664148
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -5.852922
• LogD (pH = 7.4): -5.852922
• Log P: -5.852922
• 摩尔折射率: 110.6012 cm^3
• 极化性: 34.194244 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 分类: Derivatives & analogs of Natural Compounds