3-(2-ethoxy-2-oxoethyl)-1-(3,4,5-trimethoxybenzyl)-1H-imidazol-3-ium bromide | 1313912-24-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-(2-ethoxy-2-oxoethyl)-1-(3,4,5-trimethoxybenzyl)-1H-imidazol-3-ium bromide
• CAS: 1313912-24-1
• 化学式: Br*C₁₇H₂₃N₂O₅
• 分子量: 415.284
• InChiKey: YMDDBNQBXNKTCL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.58
• 重原子数：
  25.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  62.8
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1-(3,4,5-trimethoxybenzyl)-1H-imidazole 、 溴乙酸乙酯 以 乙腈 为溶剂， 反应 12.0h， 以84%的产率得到3-(2-ethoxy-2-oxoethyl)-1-(3,4,5-trimethoxybenzyl)-1H-imidazol-3-ium bromide
  参考文献：
  名称：

  Crystal structure of hydrates of imidazolium salts

  摘要：

  Single crystal X-ray structures of three imidazolium salts were examined. In contrast to imidazolium salt 1 possessing an ester group which created a network of C-H center dot center dot center dot halide-anion interactions with a linear array of imidazolium and the corresponding counter anions, unique network structures were observed in imidazolium salts 2 and 3 with long alkyl chains and with carboxy moieties, respectively. Water molecules were incorporated in their H-bonding networks. Water molecules were wedged into the two neighboring halide anions to create square units which acted as a bridge to connect the two adjacent C-H center dot center dot center dot halide-anion networks of imidazolium moieties and counter anions. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.05.032