1,3-didodecylimidazolium pentaiodide | 1295579-22-4

• 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 pentaiodide
• CAS: 1295579-22-4
• 化学式: C₂₇H₅₃N₂*I₅
• 分子量: 1040.25
• InChiKey: NHEZFXBRQGAOMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.16
• 重原子数：
  34.0
• 可旋转键数：
  24.0
• 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

• 作为产物：
  描述：

  1,3-didodecylimidazolium monoiodide 在 碘 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以98%的产率得到1,3-didodecylimidazolium pentaiodide
  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