1,3-didodecylimidazolium monoiodide | 1065246-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-didodecylimidazolium monoiodide
• CAS: 1065246-43-6
• 化学式: C₂₇H₅₃N₂*I
• 分子量: 532.636
• InChiKey: ZMLVKPNLCKJTKS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.62
• 重原子数：
  30.0
• 可旋转键数：
  22.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  8.81
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1,3-didodecylimidazolium monoiodide 在 碘 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以99%的产率得到1,3-didodecylimidazolium triiodide
  参考文献：
  名称：

  Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing

  摘要：

  The syntheses and solid-state structures of a series of imidazolium (IM) salt-based, double C(12) alkyl chain functionalized ionic liquids, namely, [C(12)C(12)IM][A] where the anion A is I(-), I(3)(-), I(5)(-), N(CN)(2)(-), C(CN)(3)(-), B(CN)(4)(-), or SbF(6)(-), are reported. All compounds were fully characterized by CHN elemental analysis, (1)H and (13)C NMR spectroscopy, and X-ray diffraction studies on single crystals. The molecular structure of the IM [C(12)C(12)IM](+) cation, as found in the individual crystal packing arrangements, is discussed in relation to the different anions used for crystallization. Depending on the geometry of the counteranions used (linear, bent, planar, and spherical), different molecular structures of the IM cations (rod-, V-, and U-shaped) resulted. The crystal packing in the solid-state structure is examined on the basis of a Hirshfeld surface analysis and is discussed in terms of polar and nonpolar regions.

  DOI：

  10.1021/cg200169u
• 作为产物：
  描述：

  1,3-didodecylimidazolium chloride 在 sodium iodide 作用下， 以 丙酮 为溶剂， 反应 2.0h， 以93%的产率得到1,3-didodecylimidazolium monoiodide
  参考文献：
  名称：

  Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing

  摘要：

  The syntheses and solid-state structures of a series of imidazolium (IM) salt-based, double C(12) alkyl chain functionalized ionic liquids, namely, [C(12)C(12)IM][A] where the anion A is I(-), I(3)(-), I(5)(-), N(CN)(2)(-), C(CN)(3)(-), B(CN)(4)(-), or SbF(6)(-), are reported. All compounds were fully characterized by CHN elemental analysis, (1)H and (13)C NMR spectroscopy, and X-ray diffraction studies on single crystals. The molecular structure of the IM [C(12)C(12)IM](+) cation, as found in the individual crystal packing arrangements, is discussed in relation to the different anions used for crystallization. Depending on the geometry of the counteranions used (linear, bent, planar, and spherical), different molecular structures of the IM cations (rod-, V-, and U-shaped) resulted. The crystal packing in the solid-state structure is examined on the basis of a Hirshfeld surface analysis and is discussed in terms of polar and nonpolar regions.

  DOI：

  10.1021/cg200169u

文献信息

• Artificial Enzymes with Thiazolium and Imidazolium Coenzyme Mimics
  作者：Huanyu Zhao、Frank W. Foss、Ronald Breslow

  DOI：10.1021/ja804577q

  日期：2008.9.24

  Hydrophobic thiazolium and imidazolium coenzyme mimics in the presence of modified-polyethylenimine enzyme mimics catalyze the benzoin condensation 2300-3300 times faster than the coenzyme mimics alone. Polycationic enzyme mimics provide not only a hydrophobic binding domain for coenzyme and substrate, but also electrostatic stabilization of anionic species that arise along the reaction pathway of

  在改性聚乙烯亚胺酶模拟物存在下，疏水性噻唑鎓和咪唑鎓辅酶模拟物催化安息香缩合反应比单独的辅酶模拟物快 2300-3300 倍。聚阳离子酶模拟物不仅为辅酶和底物提供疏水结合域，而且还为沿安息香缩合反应途径产生的阴离子物质提供静电稳定。