2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium)tetrachloromercurate | 926635-11-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium)tetrachloromercurate
• 英文别名: [dimethylamino-[3-[[dimethylamino(dimethylazaniumylidene)methyl]amino]propylamino]methylidene]-dimethylazanium;mercury(2+);tetrachloride
• CAS: 926635-11-2
• 化学式: C₁₃H₃₂N₆*Cl₄Hg
• 分子量: 614.839
• InChiKey: GJJDORYMEFGZKY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -13.05
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  36.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  水 、 1,3-bis(N,N,N',N'-tetramethylguanidino)propane 、 mercury dichloride 以 水 、 乙腈 为溶剂， 生成 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium)tetrachloromercurate
  参考文献：
  名称：

  The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation: packing and conformational changes

  摘要：

  Subject to packing with different anions, the title cation undergoes various conformational changes with significantly different N-C-C-C torsion angles, as well as different angles between the NCN2 guanidine planes. The 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) salts reported here, viz. the dibromide, C13H32N62+center dot 2Br(-), the tetraphenylborate chloride, C13H32N62+center dot C24H20B-center dot Cl-, the tetrachloromercurate, (C13H32N6)[HgCl4], and the bis(trifluoromethane-sulfonate), C13H32N62+center dot 2CF(3)SO(3)(-), are dominated by strong intermolecular N-H center dot center dot center dot X hydrogen bonds, which form different packing patterns.

  DOI：

  10.1107/s0108270106014429