1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

• ChemBase编号: 182811
• 分子式: C15H20INO
• 平均质量: 357.22987
• 单一同位素质量: 357.05896227
• SMILES: C1([C@@H]2C(=CC[C@@H](C2)CO1)C)c1c[n+](ccc1)C.[I-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)c1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C15H20NO.HI/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13;/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3;1H/q+1;/p-1/t12-,14-,15?;/m1./s1
• InChIKey: OOTNDMWJYRXBOT-KNJWUZLYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide
• IUPAC传统名: 1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

登记号

• PubChem SID: 164238721
• PubChem CID: 52993273

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.809657
• LogD (pH = 7.4): -1.809657
• Log P: -1.809657
• 摩尔折射率: 70.5764 cm^3
• 极化性: 27.013987 Å^3
• 极化表面积: 13.11 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-
• 分类: Derivatives & analogs of Natural Compounds