(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II) | 917082-63-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)
• 英文别名: 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-imine;4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-amine;iron(2+);trichloride
• CAS: 917082-63-4
• 化学式: C₁₁H₂₁Cl₃FeN₃*C₁₁H₂₂N₃
• 分子量: 553.83
• InChiKey: LFZGJWFKNADTHF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.31
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  65.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,3-diisopropyl-4,5-dimethylimidazolin-2-imine 、 iron(II) chloride 以 四氢呋喃 为溶剂， 以63%的产率得到(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)
  参考文献：
  名称：

  Strong hydrogen bonds in the ionic pair (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)

  摘要：

  The title compound, (C11H22N3)[FeCl3(C11H21N3)], is one of the rare examples where an isolated ionic pair of the type [A](n+)[EMX3](n-) (E is any non-metal, M is any transition metal and X is any halogen) could be structurally characterized. Two short N-H center dot center dot center dot Cl contacts between the two ammonium H atoms and two of the three Cl atoms of the counter-anion generate a six-membered ring. The third Cl atom is involved in a weaker intra-molecular hydrogen bond to the neutral 1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-yl-idene-amine ligand.

  DOI：

  10.1107/s0108270106008778