1-methoxy(tri(ethylene glycol))-4,4'-bipyridinium bromide | 1381803-95-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-methoxy(tri(ethylene glycol))-4,4'-bipyridinium bromide
• 英文别名: 1-(2-(2-(2-methoxyethoxy)ethoxy)ethyl)-4-(pyridin-4-yl)pyridinium bromide
• CAS: 1381803-95-7
• 化学式: Br*C₁₇H₂₃N₂O₃
• 分子量: 383.285
• InChiKey: ZDAAHVBKQKDSCQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.28
• 重原子数：
  23.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  44.46
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,5-二甲基溴苄 、 1-methoxy(tri(ethylene glycol))-4,4'-bipyridinium bromide 以 氯仿 为溶剂， 反应 48.0h， 以91%的产率得到1-((methoxy-TEG)-1'-(3,5-dimethylphenyl)methyl)-4,4'-bipyridinium dibromide
  参考文献：
  名称：

  Kinetics of Formation of the Host–Guest Complex of a Viologen with Cucurbit[7]uril

  摘要：

  Host-guest complexation between the dicationic viologen 1-tri(ethylene glycol)-1'-methyl-m-xylyl-4,4'-bipyridinium and cucurbit[7]uril (CB7) was studied at pH = 4.5 in water. The stability constants of the mono- and bis-CB7 adducts were determined at 25 degrees C by UV-vis spectroscopy. Stopped-flow kinetic experiments were performed to measure the formation and dissociation rate constants of the monoadduct: k(1), = (6.01 +/- 0.03) x 10(6) M-1 s(-1) and k(-1) = 52.7 +/- 0.4 s(-1), respectively. Possible mechanisms of complexation are discussed in view of the kinetic results.

  DOI：

  10.1021/ol300911a
• 作为产物：
  描述：

  4,4'-联吡啶 、 二乙二醇-2-溴乙基甲醚 以 乙腈 为溶剂， 反应 18.0h， 以54%的产率得到1-methoxy(tri(ethylene glycol))-4,4'-bipyridinium bromide
  参考文献：
  名称：

  Kinetics of Formation of the Host–Guest Complex of a Viologen with Cucurbit[7]uril

  摘要：

  Host-guest complexation between the dicationic viologen 1-tri(ethylene glycol)-1'-methyl-m-xylyl-4,4'-bipyridinium and cucurbit[7]uril (CB7) was studied at pH = 4.5 in water. The stability constants of the mono- and bis-CB7 adducts were determined at 25 degrees C by UV-vis spectroscopy. Stopped-flow kinetic experiments were performed to measure the formation and dissociation rate constants of the monoadduct: k(1), = (6.01 +/- 0.03) x 10(6) M-1 s(-1) and k(-1) = 52.7 +/- 0.4 s(-1), respectively. Possible mechanisms of complexation are discussed in view of the kinetic results.

  DOI：

  10.1021/ol300911a