tetra-Hexadecylammonium iodide | 57565-62-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: tetra-Hexadecylammonium iodide
• 英文别名: Tetra-hexadecyl-ammonium；Tetrahexadecyl-ammonium; Jodid；Tetracetylammoniumjodid；tetrahexadecylazanium;iodide
• CAS: 57565-62-5
• 化学式: C₆₄H₁₃₂N*I
• 分子量: 1042.66
• InChiKey: RLKUIQAEJXADLH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  20.73
• 重原子数：
  66
• 可旋转键数：
  60
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  tetra-Hexadecylammonium iodide 、 furan-2,3,5(4H)-trione pyridine (1:1) 、 苯 生成 碘
  参考文献：
  名称：

  Girard; Fourneau, Bulletin de la Societe Chimique de France, 1925, vol. <4>37, p. 1670

  摘要：

  DOI：
• 作为产物：
  描述：

  tetra-Hexadecylammonium ethyl xanthate 在 水 、 氢碘酸 作用下， 以 氯仿 为溶剂， 反应 1.0h， 以53%的产率得到tetra-Hexadecylammonium iodide
  参考文献：
  名称：

  Crystal Structures of Symmetrical Tetra-n-Alkyl Ammonium and Phosphonium Halides. Dissection of Competing Interactions Leading to “Biradial” and “Tetraradial” Shapes

  摘要：

  We analyzed experimentally and by calculations the crystal packing of eight ammonium and phosphonium halide salts, each with four equivalent n-alkyl chains containing 10-18 carbon atoms. All of the salts crystallize as stacked monolayers with an "ionic plane" consisting of an array of anions and positively charged N or P atoms in the middle of each layer. The four alkyl chains of each molecule adopt either a biradial or a tetraradial shape. In the biradial salts, the chains are paired and each pair is projected on opposite sides of the ionic plane. In the tetraradial case, the chains are unpaired and take the share of a crude tetrahedron. There are,gauche bends along at least some of the chains of each salt. MM2 force-field computational analyses, coupled with entropy calculations based on conformational statistics, predict correctly that the tetraradial --> biradial shape transformation will occur when the alkyl chains reach ca. 12 carbon atoms in length. Detailed analyses of the several factors responsible for the crystal packing in these salts and comparisons with salts containing either four shorter chains or one or two long chains are presented.

  DOI：

  10.1021/jp9910338

文献信息

• Notes- Synthesis of Some Symmetrical Aliphatic Quaternary Ammonium Iodides
  作者：Stuart Erikson、L Tuck、J Oneto

  DOI：10.1021/jo01075a616

  日期：1960.5
• PROCESS FOR THE SEPARATION OF OLIGOMERIC MATERIALS FROM A CATALYST MIXTURE
  申请人：EASTMAN CHEMICAL COMPANY

  公开号：EP0653963A1

  公开（公告）日：1995-05-24
• POLYETHER POLYMERS DERIVED FROM 3,4-EPOXY-1-BUTENE
  申请人：EASTMAN CHEMICAL COMPANY

  公开号：EP0740676A1

  公开（公告）日：1996-11-06
• POLYETHER GLYCOLS AND ALCOHOLS DERIVED FROM 3,4-EPOXY-1-BUTENE
  申请人：EASTMAN CHEMICAL COMPANY

  公开号：EP0740678A1

  公开（公告）日：1996-11-06
• PROCESS FOR THE REACTIVATION OF IODINE-CONTAINING CATALYSTS
  申请人：EASTMAN CHEMICAL COMPANY

  公开号：EP0951359A1

  公开（公告）日：1999-10-27