1,3,8,8-tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide

• ChemBase编号: 189414
• 分子式: C17H36I2N2
• 平均质量: 522.29008
• 单一同位素质量: 522.09679516
• SMILES: C12(C(C(C[N+](C1)(CCC[N+](C)(C)C)C)CC2)(C)C)C.[I-].[I-]
• Canonical SMILES: C[N+](CCC[N+]1(C)CC2CCC(C1)(C2(C)C)C)(C)C.[I-].[I-]
• InChI: InChI=1S/C17H36N2.2HI/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;;/h15H,8-14H2,1-7H3;2*1H/q+2;;/p-2
• InChIKey: WSDSEVZVERQCLF-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1,3,8,8-tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide
• IUPAC传统名: 1,3,8,8-tetramethyl-3-[3-(trimethylammonio)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide

登记号

• PubChem SID: 164245324
• PubChem CID: 42794

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -5.9742465
• LogD (pH = 7.4): -5.9742465
• Log P: -5.9742465
• 摩尔折射率: 107.4046 cm^3
• 极化性: 33.54297 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 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