dimethyldiisopropylammonium iodide | 114328-73-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: dimethyldiisopropylammonium iodide
• 英文别名: diisopropyl-dimethyl-ammonium; iodide；Diisopropyl-dimethyl-ammonium; Jodid；Diisopropyldimethylammonium iodide；dimethyl-di(propan-2-yl)azanium;iodide
• CAS: 114328-73-3
• 化学式: C₈H₂₀N*I
• 分子量: 257.158
• InChiKey: MVQDUQPZCPOENF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.12
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2-碘代丙烷 、 N,N-二甲基异丙胺 以 丁酮 为溶剂， 反应 4.5h， 以45%的产率得到dimethyldiisopropylammonium iodide
  参考文献：
  名称：

  Quaternary ammonium ions can externally block voltage-gated K+ channels. Establishing a theoretical and experimental model that predicts KDs and the selectivity of K+ over Na+ ions

  摘要：

  The physicochemical basis for the high ion selectivity of potassium channels is poorly understood. In the present studies, external blockade of cloned voltage-gated potassium channels with alkyl quaternary ammonium ions are analyzed from a model derived from theory and experimental data. Atomic mass units, electrostatic potential residing on the nitrogen atom, the COSMO van der Waals solvent accessible surface, the Onsager solvation model, and the isodensity PCM solvation model are computed at the semi-empirical and the ab initio levels of theory. A structure-activity relationship (SAR) exists between the calculated values and the experimentally obtained K-D (mM). The SAR model gives us K-D predictions and when K+ and Na+ are incorporated into the model, it dramatically predicts the selectivity of K+ over Na+ ions. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(00)00774-2

文献信息

• Quaternary ammonium ions can externally block voltage-gated K+ channels. Establishing a theoretical and experimental model that predicts KDs and the selectivity of K+ over Na+ ions
  作者：M.F Wempe

  DOI：10.1016/s0022-2860(00)00774-2

  日期：2001.5

  The physicochemical basis for the high ion selectivity of potassium channels is poorly understood. In the present studies, external blockade of cloned voltage-gated potassium channels with alkyl quaternary ammonium ions are analyzed from a model derived from theory and experimental data. Atomic mass units, electrostatic potential residing on the nitrogen atom, the COSMO van der Waals solvent accessible surface, the Onsager solvation model, and the isodensity PCM solvation model are computed at the semi-empirical and the ab initio levels of theory. A structure-activity relationship (SAR) exists between the calculated values and the experimentally obtained K-D (mM). The SAR model gives us K-D predictions and when K+ and Na+ are incorporated into the model, it dramatically predicts the selectivity of K+ over Na+ ions. (C) 2001 Elsevier Science B.V. All rights reserved.