N-(bis(dimethylamino)methylene)-4-sulfobutan-1-aminium hydrogensulfate | 1337014-89-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: N-(bis(dimethylamino)methylene)-4-sulfobutan-1-aminium hydrogensulfate
• 英文别名: [BsTmG][HSO₄]
• CAS: 1337014-89-7
• 化学式: C₉H₂₁N₃O₃S*H₂O₄S
• 分子量: 349.43
• InChiKey: WOWNRIHLUUXAIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.52
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  147.81
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-(1,1,3,3-tetramethylguanidine-2-yl)butylsulfonic acid 在 硫酸 作用下， 以 甲苯 为溶剂， 反应 4.0h， 生成 N-(bis(dimethylamino)methylene)-4-sulfobutan-1-aminium hydrogensulfate
  参考文献：
  名称：

  Novel guanidinium zwitterion and derived ionic liquids: physicochemical properties and DFT theoretical studies

  摘要：

  采用简单的方法合成了含有1,1,3,3-四甲基胍的新型两性离子，并研究了化合物的物理化学性质和晶体结构。以两性离子为前体合成了两种新的酸性离子液体，并研究了离子液体的物理化学性质，包括密度、粘度、热性质和酸性尺度。为了更好地理解新的离子液体，还介绍了对三氟甲磺酸根离子液体的几何结构和电子性质的密度泛函理论研究。

  DOI：

  10.1007/s11224-011-9807-y

文献信息

• Kinetics and quantum chemical study for cyclotrimerization of propanal catalyzed by Brönsted acidic ionic liquids
  作者：Li Wu、Zhen Li、Fang Wang、Min Lei、Jing Chen

  DOI：10.1016/j.molcata.2013.07.021

  日期：2013.11

  Several Bronsted acidic ionic liquids (BAILS) were synthesized and used as catalysts for the cyclotrimerization of propanal. The acidity of different BAILS was explored and a preliminarily study of the relationship between catalytic activity and acidity was performed. The kinetics for the BAILs-catalyzed cyclotrimerization of propanal was studied systemically to determine the kinetic model and the kinetic parameters by taking [BSTMG][HSO4] as the representative catalyst. The effects of various parameters such as catalyst loading, reaction temperature on the kinetics were examined in detail. Besides, the structures of three representative BAILs and the interactions between propanal molecule and ionic pairs of BAILs were studied by means of quantum chemistry calculations. (C) 2013 Elsevier B.V. All rights reserved.