7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium diiodide

• ChemBase编号: 188123
• 分子式: C36H44I2N2O6
• 平均质量: 854.5533
• 单一同位素质量: 854.12888314
• SMILES: C12C(O1)C1[N+](C2CC(C1)OC(=O)C1c2c(C(C(=O)OC3CC4C5C(O5)C([N+]4(C)C)C3)(CC1)c1ccccc1)cccc2)(C)C.[I-].[I-]
• Canonical SMILES: O=C(C1CCC(c2c1cccc2)(C(=O)OC1CC2C3C(C(C1)[N+]2(C)C)O3)c1ccccc1)OC1CC2C3C(C(C1)[N+]2(C)C)O3.[I-].[I-]
• InChI: InChI=1S/C36H44N2O6.2HI/c1-37(2)26-16-21(17-27(37)31-30(26)43-31)41-34(39)24-14-15-36(20-10-6-5-7-11-20,25-13-9-8-12-23(24)25)35(40)42-22-18-28-32-33(44-32)29(19-22)38(28,3)4;;/h5-13,21-22,24,26-33H,14-19H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: NNDGQYDIKOJFMK-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium diiodide
• IUPAC传统名: 7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium diiodide

登记号

• PubChem SID: 164244033
• PubChem CID: 44655553

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.72038
• LogD (pH = 7.4): -4.72038
• Log P: -4.72038
• 摩尔折射率: 184.3357 cm^3
• 极化性: 64.861755 Å^3
• 极化表面积: 74.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 简要说明: 8 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds