6-((6-bromohexyl)amino)-2-octyl-1H-benzo[de]isoquinoline-1,3(2H)-dione | 1412895-61-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 6-((6-bromohexyl)amino)-2-octyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
• CAS: 1412895-61-4
• 化学式: C₂₆H₃₅BrN₂O₂
• 分子量: 487.48
• InChiKey: INUAJUOKGYLPQM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.16
• 重原子数：
  31.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  49.41
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-((6-bromohexyl)amino)-2-octyl-1H-benzo[de]isoquinoline-1,3(2H)-dione 以 乙腈 为溶剂， 反应 96.0h， 生成 1-(3,5-dicarboxybenzyl)-1’-(6-((2-octyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-6-yl)amino)hexyl)-[4,4’-bipyridin]-1,1’-diium dibromide
  参考文献：
  名称：

  Slipping synthesis of cucurbit[7]uril-based [2]rotaxane in organic environment

  摘要：

  A dumbbell molecule with one naphthalimide and one isophthalic acid stoppers was synthesized and could fold into the cavity of cucurbit[7]uril (CB[7]) in formic acid to form a 1:1 complex. Once the solution of the complex was heated, the CB[7] ring would slip over the isophthalic acid unit, producing a stable [2]rotaxane. The energy barrier (Delta H-double dagger) of this slippage was estimated as 109 kJ mol(-1). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.09.073
• 作为产物：
  描述：

  4-氨基-1,8-萘二甲酸酐 在 sodium hydride 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 29.0h， 生成 6-((6-bromohexyl)amino)-2-octyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
  参考文献：
  名称：

  Slipping synthesis of cucurbit[7]uril-based [2]rotaxane in organic environment

  摘要：

  A dumbbell molecule with one naphthalimide and one isophthalic acid stoppers was synthesized and could fold into the cavity of cucurbit[7]uril (CB[7]) in formic acid to form a 1:1 complex. Once the solution of the complex was heated, the CB[7] ring would slip over the isophthalic acid unit, producing a stable [2]rotaxane. The energy barrier (Delta H-double dagger) of this slippage was estimated as 109 kJ mol(-1). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.09.073