2,2-dimethyl-1,1,3,3-tetraallylguanidin-2-ium chloride | 1008430-60-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2-dimethyl-1,1,3,3-tetraallylguanidin-2-ium chloride
• CAS: 1008430-60-1
• 化学式: C₁₅H₂₆N₃*Cl
• 分子量: 283.845
• InChiKey: MOYSYAWUVOABLM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.03
• 重原子数：
  19.0
• 可旋转键数：
  8.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  9.49
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-1,1,3,3-tetraallylguanidin-2-ium chloride 在 六氟磷酸钾 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以89%的产率得到
  参考文献：
  名称：

  Synthesis and properties of new functionalized guanidinium based ionic liquids as non-toxic versatile organic materials

  摘要：

  Functionalized guanidinium ionic liquids as a new class of versatile organic materials have been developed. Guanidinium salts containing olefinic functionalities have been prepared and completely characterized. In order to illustrate the versatility of olefinic units, they were brominated and some bromine-containing ionic liquids have been obtained. Relevant physico-chemical properties of the new synthesized salts were evaluated including their melting points, glass transition temperatures, miscibilities, densities, surface tensions and contact angles with glass and Teflon surfaces. Additionally toxicity studies were performed using the human colon carcinoma CaCo-2 cell line. Several new functionalized guanidinium based ILs showed high densities, low contact angles with Teflon, low surface tensions as well as a non-toxic behaviour. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.08.040
• 作为产物：
  描述：

  二氯亚甲基二甲基氯化铵 、 二烯丙基胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.5h， 以65%的产率得到2,2-dimethyl-1,1,3,3-tetraallylguanidin-2-ium chloride
  参考文献：
  名称：

  Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

  摘要：

  Computer-aided design of new guanidinium salts was explored and experimentally tested, en route to the discovery of new ionic liquids. Quantitative structure-property relationships were established to predict the mp of guanidinium salts of four different anionic families (Cl-, BPh4-, Br-, and I-). Models were built with a data set of 101 salts and counterpropagation neural networks. Predictions for an independent test set were obtained with R-2=0.815, and a fivefold cross-validation procedure yielded R-2=0.742. Assisted by the models, six new guanidinium salts were prepared, and the measured melting properties were reasonably in accordance with the predictions. One of the new chloride salts is liquid at room temperature, and three tetraphenylborate salts have mp values lower than those previously available in the data set for that anion. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.12.021