1-[(5,6-dimethylbenzimidazol-1-id-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine | 134724-00-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-[(5,6-dimethylbenzimidazol-1-id-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
• CAS: 134724-00-8
• 化学式: C₁₇H₂₀N₄
• 分子量: 280.373
• InChiKey: ZYZYDCOFHOKROW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  21
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (9ci)-2-(氯甲基)-5,6-二甲基-1H-苯并咪唑 在 Amberlite resin IRA-401 hydroxide form 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.8h， 生成 1-[(5,6-dimethylbenzimidazol-1-id-2-yl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
  参考文献：
  名称：

  Heterocyclic betaines. 13. Synthesis and electronic and molecular structures of methylenepyridinium and methyleneimidazolium azolate inner salts

  摘要：

  A convenient synthesis of several examples of betaines 3 and 4 is reported. The electronic and molecular structure of the title betaines 3 and 4 is investigated in terms of a single-crystal diffraction X-ray analysis of compound 7, spectroscopic methods, and experimental dipole moment values (12.34-15.34 D). Semiempirical molecular orbital calculations (MNDO and AM1 methods) provide a useful complementary information to the experimental results.

  DOI：

  10.1021/jo00044a014

文献信息

• Alcalde, Ermitas; Perez, Luisa; Fayet, Jean Pierre, Chemistry Letters, 1991, # 5, p. 845 - 848
  作者：Alcalde, Ermitas、Perez, Luisa、Fayet, Jean Pierre、Vertut, Marie Claire

  DOI：——

  日期：——
• Heterocyclic betaines. 13. Synthesis and electronic and molecular structures of methylenepyridinium and methyleneimidazolium azolate inner salts
  作者：Ermitas Alcalde、Lluisa Perez-Garcia、Carlos Miravitlles、Jordi Ruis、Eduard Valenti

  DOI：10.1021/jo00044a014

  日期：1992.8

  A convenient synthesis of several examples of betaines 3 and 4 is reported. The electronic and molecular structure of the title betaines 3 and 4 is investigated in terms of a single-crystal diffraction X-ray analysis of compound 7, spectroscopic methods, and experimental dipole moment values (12.34-15.34 D). Semiempirical molecular orbital calculations (MNDO and AM1 methods) provide a useful complementary information to the experimental results.