1,1-dimethyl-5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,2,3,6-tetrahydropyridin-1-ium iodide

• ChemBase编号: 201828
• 分子式: C18H30INO
• 平均质量: 403.34137
• 单一同位素质量: 403.13721259
• SMILES: C1(=CC([C@@H]2C([C@H]1C(C1=CCC[N+](C1)(C)C)OC2)C)C)C.[I-]
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)C1=CCC[N+](C1)(C)C)C.[I-]
• InChI: InChI=1S/C18H30NO.HI/c1-12-9-13(2)17-14(3)16(12)11-20-18(17)15-7-6-8-19(4,5)10-15;/h7,9,12,14,16-18H,6,8,10-11H2,1-5H3;1H/q+1;/p-1/t12?,14?,16-,17+,18?;/m1./s1
• InChIKey: JLAQOCJPXVHSAU-SNCBLVHVSA-M

名称和登记号

名称

• IUPAC标准名: 1,1-dimethyl-5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,2,3,6-tetrahydropyridin-1-ium iodide
• IUPAC传统名: 1,1-dimethyl-3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-5,6-dihydro-2H-pyridin-1-ium iodide

登记号

• PubChem SID: 164257738
• PubChem CID: 52993902

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.6456991
• LogD (pH = 7.4): -1.6456991
• Log P: -1.6456991
• 摩尔折射率: 97.8642 cm^3
• 极化性: 33.390972 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

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