trans-2-[2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-hexaoxabenzocyclooctadecin-19-yl)ethenyl]-3-(4-sulfobutyl)benzothiazolium betaine | 180424-70-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: trans-2-[2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-hexaoxabenzocyclooctadecin-19-yl)ethenyl]-3-(4-sulfobutyl)benzothiazolium betaine
• CAS: 180424-70-8
• 化学式: C₂₉H₃₇NO₉S₂
• 分子量: 607.746
• InChiKey: SAVCULCSZYOZBN-CSKARUKUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.52
• 重原子数：
  41.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  116.46
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  trans-2-[2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-hexaoxabenzocyclooctadecin-19-yl)ethenyl]-3-(4-sulfobutyl)benzothiazolium betaine 在 calcium perchlorate 作用下， 以 乙腈 为溶剂， 生成 1,cis-3-di[3-(4-sulfobutyl)benzothiazolium-2-yl]-trans-2-trans-4-di(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-hexaoxabenzocyclooctadecin-19-yl)cyclobutane dibetaine
  参考文献：
  名称：

  Crown ether styryl dyes

  摘要：

  New crown ether styryl dyes (trans-1c,d) containing the 18-crown-6 ether fragment were synthesized. interaction of trans-1c,d dyes, as well as their analogs, trans-1a,b containing the 15-crown-5 ether fragment, with Ca(ClO4)(2) in MeCN afforded supramolecular structures (dimeric complexes). Competing reactions, trans-cis-photoisomerization with the formation of anion-''capped'' complexes of cis-1a-d and [2+2] autophotocycloaddition with the formation of cyclobutane derivatives 8a-d and Be, were observed on photolysis of solutions Elf complexes of trans-1a-d with Ca2+. Preorganization of trans-isomers in dimeric complexes with Ca2+ determined the regio- and stereoselectivity of each of the two directions of the photocycloaddition and the efficiency of the reaction.

  DOI：

  10.1007/bf01435800
• 作为产物：
  描述：

  2-甲基苯并噻唑 在 吡啶 作用下， 以 乙醇 、 苯 为溶剂， 生成 trans-2-[2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-hexaoxabenzocyclooctadecin-19-yl)ethenyl]-3-(4-sulfobutyl)benzothiazolium betaine
  参考文献：
  名称：

  Crown ether styryl dyes

  摘要：

  New crown ether styryl dyes (trans-1c,d) containing the 18-crown-6 ether fragment were synthesized. interaction of trans-1c,d dyes, as well as their analogs, trans-1a,b containing the 15-crown-5 ether fragment, with Ca(ClO4)(2) in MeCN afforded supramolecular structures (dimeric complexes). Competing reactions, trans-cis-photoisomerization with the formation of anion-''capped'' complexes of cis-1a-d and [2+2] autophotocycloaddition with the formation of cyclobutane derivatives 8a-d and Be, were observed on photolysis of solutions Elf complexes of trans-1a-d with Ca2+. Preorganization of trans-isomers in dimeric complexes with Ca2+ determined the regio- and stereoselectivity of each of the two directions of the photocycloaddition and the efficiency of the reaction.

  DOI：

  10.1007/bf01435800