9-amino-10-methylacridinium triiodide | 1003891-94-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 9-amino-10-methylacridinium triiodide
• CAS: 1003891-94-8
• 化学式: C₁₄H₁₃N₂*I₃
• 分子量: 589.984
• InChiKey: WOUPJUWSBFSWII-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -6.59
• 重原子数：
  19.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  29.9
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  碘 、 10-methyl-9-aminoacridinium iodide 以 氯仿 为溶剂， 生成 9-amino-10-methylacridinium triiodide
  参考文献：
  名称：

  Stability and molecular and crystal structure of 9-amino-10-methylacridinium triiodide

  摘要：

  Mixing of equimolar amounts of 9-amino-10-methylacridinium iodide and elemental iodine yields 9-amino-10-methylacridinium triiodide. The complexation in the organic cation iodide-elemental iodine system has been studied by spectrophotometry. The composition and the stability constant of the complex formed in a chloroform solution have been determined. The compound [C14H13N2](+)[I-3](-) has been isolated as dark red plate crystals and studied by X-ray diffraction. The structure is formed by linear I-3(-) anions and 9-amino-10-methylacridinium cations assembled through pi-pi stacking. The cations in the stacks are shifted by approximately one ring with respect to one another. The triiodide ion is linear, the average I-I bond length (2.915 angstrom) is close to the standard value. The stacking reflects the specific nature of the organic cation, while the presence of the I-3(-) counterion results in extension of the system of hydrogen bonds.

  DOI：

  10.1134/s0036023607090112