2-(8,11-Dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)ethanesulfonic acid | 220165-49-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(8,11-Dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)ethanesulfonic acid
• CAS: 220165-49-1
• 化学式: C₁₄H₃₂N₄O₃S
• 分子量: 336.499
• InChiKey: LIPFKMVQENLBIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  84.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  hexaaquanickel(II) perchlorate 、 2-(8,11-Dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)ethanesulfonic acid 以 乙醇 为溶剂， 生成 2-(8,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl)ethanesulfonate;nickel(2+);perchlorate;hydrate
  参考文献：
  名称：

  Unexpected N-configurations in a Ni2+ complex of a mono-N-functionalized macrocycle

  摘要：

  The X-ray diffraction study of the Ni2+ complex with 1,4-dimethyl-1,4,8,11-tetraazacyclotetradec-8-yl-(2-ethane sulfonic acid) reveals a distorted cis-octahedral geometry around the metal ion The four nitrogen atoms of the macrocycle, the sulfonate group of the side chain and a water molecule are the six donor groups. Interesting is that in the crystals we find two relatively unexpected N-configurations of the macrocycle: the cis-II and the cis-V arrangement. Their relative energies and structures have been calculated using molecular modeling. (density functional theory, DFT). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(98)00210-1