2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-16-yl)ethenyl>-3-(4-sulfobutyl)benzothiazolium betaine | 139775-64-7

• 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: 2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-16-yl)ethenyl>-3-(4-sulfobutyl)benzothiazolium betaine
• 英文别名: trans-2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzocyclopentadecin-19-yl)ethenyl>-3-(4-sulfobutyl)benzothiazolium betaine；betaine of 2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecyn-16-yl)ethenyl>-3-(4-butanesulfonate)benziothiozole；4-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
• CAS: 139775-64-7
• 化学式: C₂₇H₃₃NO₈S₂
• 分子量: 563.693
• InChiKey: OVIUTGGMLVACSM-CSKARUKUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.51
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  107.23
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-16-yl)ethenyl>-3-(4-sulfobutyl)benzothiazolium betaine 以 乙腈 为溶剂， 生成 cis-2-[2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzocyclopentadecin-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
• 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， 反应 10.0h， 生成 2-<2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-16-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

文献信息

• Gromov, S. P.; Fedorov, O. A.; Ushakova, E. N., Doklady Chemistry, 1991, vol. 321, # 1-3, p. 345 - 347
  作者：Gromov, S. P.、Fedorov, O. A.、Ushakova, E. N.、Stanislavskii, O. B.、Alfimov, M. V.

  DOI：——

  日期：——