(1R,9aR)-5-methyl-1-{[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]methyl}-decahydroquinolizin-5-ium diiodide

• ChemBase编号: 189731
• 分子式: C19H38I2N2O
• 平均质量: 564.32676
• 单一同位素质量: 564.10735985
• SMILES: [N+]12([C@@H]([C@H](COCC[N+]3(C)CCCCC3)CCC1)CCCC2)C.[I-].[I-]
• Canonical SMILES: C[N+]1(CCOC[C@@H]2CCC[N+]3([C@@H]2CCCC3)C)CCCCC1.[I-].[I-]
• InChI: InChI=1S/C19H38N2O.2HI/c1-20(11-5-3-6-12-20)15-16-22-17-18-9-8-14-21(2)13-7-4-10-19(18)21;;/h18-19H,3-17H2,1-2H3;2*1H/q+2;;/p-2/t18-,19+,21?;;/m0../s1
• InChIKey: DJHYIRDDAQQVSI-NRLYZPIQSA-L

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-{[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]methyl}-decahydroquinolizin-5-ium diiodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-{[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]methyl}-octahydro-1H-quinolizin-5-ium diiodide

登记号

• PubChem SID: 164245641
• PubChem CID: 44657214

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -5.8920164
• LogD (pH = 7.4): -5.8920164
• Log P: -5.8920164
• 摩尔折射率: 116.9833 cm^3
• 极化性: 37.16513 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 5
• 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds