N-allylhexamethylenetetramine chloride | 35511-29-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪烷类
• 英文名称: N-allylhexamethylenetetramine chloride
• 英文别名: N-allylhexamethylenetetraminium chloride；1-prop-2-enyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
• CAS: 35511-29-6
• 化学式: C₉H₁₇N₄*Cl
• 分子量: 216.714
• InChiKey: NSCVZVZWSKGZPN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.31
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  9.72
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 N-allylhexamethylenetetramine chloride 在 formic acid 作用下， 以 乙醇 为溶剂， 生成 [N-allylhexamethylenetetraminium]Cu2Cl3
  参考文献：
  名称：

  摘要：

  The crystals of [(CH2)(6)N-4(C3H5)]Cu2Cl3 (1), [(CH2)(6)N-4(C3H5)]Cu2Cl3 (II), and [(CH2)(6)N-4(C3H5)]CuCl2 (III) complexes were electrochemically synthesized (ac) from CuCl2 . 2H(2)O and N-allylhexamethylenetetraminium chloride in ethanol solutions at pH 6, 4.5, and 3. Their structures were determined using X-ray diffraction analysis (DARCh diffractometer, MoKalpha radiation, theta/2theta scan mode). Complex I crystallizes in the monoclinic system: space group A2/a, a = 24.812(6) Angstrom, b = 8.855(3) A, c = 12.080(2) Angstrom, gamma = 89.21(3)degrees, and Z = 8. Complex H crystallizes in the triclinic system: space group P (1) over bar, a = 7.618(2) Angstrom, b = 7.048(2) Angstrom, c = 13.150(3) Angstrom, alpha = 97.50(2)degrees, 92.70(2), gamma = 100.74(2)degrees, and Z = 2. The crystals of complex III are orthorhombic: space group Pmn2(1), a = 7. 478(2) Angstrom, b = 8.827(2) Angstrom, c = 9.662(3) Angstrom, Z = 2. The organic cation in complex I acts as a tridentate pi,sigma,sigma-ligand; that in complex II, as a bidentate pi,sigma-ligand. In complex III, the organic cation is involved in coordination with the copper(l) atom only through one nitrogen atom.

  DOI：

  10.1023/a:1021690413972
• 作为产物：
  描述：

  (E)-1,3-二氯丙-1-烯 、 乌洛托品 生成 N-allylhexamethylenetetramine chloride
  参考文献：
  名称：

  DIMUN, MILAN;ZEMAN, SVATOPLUK;NIKL, STANISLAV;BERANEK, IVAN;BLAHA, JAROMI+

  摘要：

  DOI：

文献信息

• Levashova, Petroleum Chemistry, 2002, vol. 42, # 2, p. 132 - 135
  作者：Levashova

  DOI：——

  日期：——