trans-4,11-bis(2-hydroxyethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane | 848892-87-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: trans-4,11-bis(2-hydroxyethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
• 英文别名: 2-[(2R,7R,9S,14S)-8-(2-hydroxyethyl)-2,5,5,7,9,12,12,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol
• CAS: 848892-87-5
• 化学式: C₂₂H₄₈N₄O₂
• 分子量: 400.649
• InChiKey: GHJWXFWXRBLZRF-JVSBHGNQSA-N

物化性质

• 沸点：
  510.8±50.0 °C(Predicted)
• 密度：
  0.891±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.66
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  71.0
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 trans-4,11-bis(2-hydroxyethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane 以 甲醇 为溶剂， 以33%的产率得到copper(II)[trans-4,11-bis(2-hydroxyethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane] perchlorate
  参考文献：
  名称：

  Copper( II ) and Nickel( II ) Complexes of N , N ‐Bis(2‐hydroxyethyl)octamethyl‐1,4,8,11‐tetraazacyclotetradecane

  摘要：

  AbstractReaction of ethylene oxide with the 1,4,8,11‐tetraazacyclotetradecanes Me8[14]ane LB (diaxial‐diequatorial with respect to the methyl substituents at the secondary ring carbons) and LC (axial‐triequatorial) yielded the N4,N11‐disubstituted 2‐hydroxyethyl (Y) derivatives LBY (diaxial‐diequatorial) and LAY (all‐equatorial). These new ligands interact with Cu(ClO4)2 to produce octahedral blue‐violet [CuLBY][ClO4]2 and deep‐blue [CuLAY][ClO4]2, with the hydroxyl groups of the −CH2−CH2−OH arms in axial positions. Reaction of LBY with nickel(II) acetate and subsequent addition of Li(ClO4) yielded square‐planar yellow [NiLBY][ClO4]2. Characterisation has been carried out on the basis of analytical, spectroscopic, conductometric and magneto‐chemical data. The structures of LBY and [CuLAY][ClO4]2 have been confirmed by X‐ray diffraction analyses. The antifungal and antibacterial activities of these compounds have been studied against some phytopathogenic fungi and bacteria. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

  DOI：

  10.1002/ejic.200400298
• 作为产物：
  描述：

  环氧乙烷 、 (3S*,5R*,10R*,12S*)-C-meso-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane 以 水 为溶剂， 反应 5.0h， 以50%的产率得到trans-4,11-bis(2-hydroxyethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
  参考文献：
  名称：

  Copper( II ) and Nickel( II ) Complexes of N , N ‐Bis(2‐hydroxyethyl)octamethyl‐1,4,8,11‐tetraazacyclotetradecane

  摘要：

  AbstractReaction of ethylene oxide with the 1,4,8,11‐tetraazacyclotetradecanes Me8[14]ane LB (diaxial‐diequatorial with respect to the methyl substituents at the secondary ring carbons) and LC (axial‐triequatorial) yielded the N4,N11‐disubstituted 2‐hydroxyethyl (Y) derivatives LBY (diaxial‐diequatorial) and LAY (all‐equatorial). These new ligands interact with Cu(ClO4)2 to produce octahedral blue‐violet [CuLBY][ClO4]2 and deep‐blue [CuLAY][ClO4]2, with the hydroxyl groups of the −CH2−CH2−OH arms in axial positions. Reaction of LBY with nickel(II) acetate and subsequent addition of Li(ClO4) yielded square‐planar yellow [NiLBY][ClO4]2. Characterisation has been carried out on the basis of analytical, spectroscopic, conductometric and magneto‐chemical data. The structures of LBY and [CuLAY][ClO4]2 have been confirmed by X‐ray diffraction analyses. The antifungal and antibacterial activities of these compounds have been studied against some phytopathogenic fungi and bacteria. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

  DOI：

  10.1002/ejic.200400298