N-(1,3-dimethylimidazolidin-2-ylidene)-2-((1,3-dimethylimidazolidin-2-ylidene)amino)-N-isopropylbenzenaminium chloride | 1000671-58-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(1,3-dimethylimidazolidin-2-ylidene)-2-((1,3-dimethylimidazolidin-2-ylidene)amino)-N-isopropylbenzenaminium chloride
• CAS: 1000671-58-8
• 化学式: C₁₉H₃₁N₆*Cl
• 分子量: 378.948
• InChiKey: PLAPIOGSFGAQSQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.16
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  28.33
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  N-(1,3-dimethylimidazolidin-2-ylidene)-2-((1,3-dimethylimidazolidin-2-ylidene)amino)-N-isopropylbenzenaminium chloride 在 ammonium hexafluorophosphate 作用下， 以 水 为溶剂， 反应 0.03h， 以76.8 mg的产率得到N,N'-bis(1,3-dimethyl-2-imidazolidinylidene)-N-isopropyl-o-benzenediammonium bis(hexafluorophosphate)
  参考文献：
  名称：

  Asymmetric crystallization of bisguanidinobenzene derivatives

  摘要：

  We show that the mono-N-methylated and -ethylated derivatives of the achiral compound bisguanidinobenzene undergo spontaneous asymmetric crystallization into a chiral form with chiral space group P2(1)2(1)2(1). The absolute configurations of the chiral crystals were determined by X-ray crystallography and correlated with circular dichroism (CD) spectra recorded in the solid state. T e corresponding protonated and isopropylated derivatives, by contrast, afforded achiral crystals. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.09.144
• 作为产物：
  描述：

  N1-异丙基-1,2-苯二胺 、 2-氯-1,3-二甲基氯化咪唑啉 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以67%的产率得到N-(1,3-dimethylimidazolidin-2-ylidene)-2-((1,3-dimethylimidazolidin-2-ylidene)amino)-N-isopropylbenzenaminium chloride
  参考文献：
  名称：

  Asymmetric crystallization of bisguanidinobenzene derivatives

  摘要：

  We show that the mono-N-methylated and -ethylated derivatives of the achiral compound bisguanidinobenzene undergo spontaneous asymmetric crystallization into a chiral form with chiral space group P2(1)2(1)2(1). The absolute configurations of the chiral crystals were determined by X-ray crystallography and correlated with circular dichroism (CD) spectra recorded in the solid state. T e corresponding protonated and isopropylated derivatives, by contrast, afforded achiral crystals. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.09.144