1,1-dimethyl-2-(pyridin-3-yl)pyrrolidin-1-ium iodide

• ChemBase编号: 174026
• 分子式: C11H17IN2
• 平均质量: 304.17055
• 单一同位素质量: 304.04364655
• SMILES: c1ccncc1C1[N+](CCC1)(C)C.[I-]
• Canonical SMILES: C[N+]1(C)CCCC1c1cccnc1.[I-]
• InChI: InChI=1S/C11H17N2.HI/c1-13(2)8-4-6-11(13)10-5-3-7-12-9-10;/h3,5,7,9,11H,4,6,8H2,1-2H3;1H/q+1;/p-1
• InChIKey: RJQKOMLKVQFVMB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1,1-dimethyl-2-(pyridin-3-yl)pyrrolidin-1-ium iodide
• IUPAC传统名: 1,1-dimethyl-2-(pyridin-3-yl)pyrrolidin-1-ium iodide
• 别名: (S)-1’-Methyl-3-(1-methyl-2-pyrrolidinyl)pyridinium Iodide; Nicotine Monomethiodide; (S)-1'-Methylnicotinium Iodide

登记号

• CAS号: 5959-86-4
• PubChem SID: 164229936
• PubChem CID: 22246

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.0320175
• LogD (pH = 7.4): -3.0002265
• Log P: -2.9998019
• 摩尔折射率: 65.5686 cm^3
• 极化性: 21.217316 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; DMSO; Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 126-130°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M323280

A metabolite of Nicotine.

参考文献

• Seeman, J.I. and Whidby, J.F.: J. Org. Chem., 41, 24, 3824 (1976)
• Oldendorf, W.H., et al.: Proc. Natl. Acad. Sci., USA, 90, 307 (1993)