2-methyl-2-({[(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamoyl]oxy}methyl)tetradecyl N-(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamate

• ChemBase编号: 158031
• 分子式: C46H70N4O18
• 平均质量: 967.064
• 单一同位素质量: 966.46851142
• SMILES: CCCCCCCCCCCCC(C)(COC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2)COC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2
• Canonical SMILES: CCCCCCCCCCCCC(COC(=O)Nc1cc2OCCOCCOCCOCCOc2cc1[N+](=O)[O-])(COC(=O)Nc1cc2OCCOCCOCCOCCOc2cc1[N+](=O)[O-])C
• InChI: InChI=1S/C46H70N4O18/c1-3-4-5-6-7-8-9-10-11-12-13-46(2,34-67-44(51)47-36-30-40-42(32-38(36)49(53)54)65-28-24-61-20-16-57-14-18-59-22-26-63-40)35-68-45(52)48-37-31-41-43(33-39(37)50(55)56)66-29-25-62-21-17-58-15-19-60-23-27-64-41/h30-33H,3-29,34-35H2,1-2H3,(H,47,51)(H,48,52)
• InChIKey: ATWXVVNLVXXTQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({[(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamoyl]oxy}methyl)tetradecyl N-(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamate
• IUPAC传统名: 2-methyl-2-({[(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamoyl]oxy}methyl)tetradecyl N-(16-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)carbamate
• 别名: 2-十二烷基-2-甲基-1,3-丙二基双[N-[5′-硝基(苯并-15-冠-5)-4′-基]氨基甲酸酯]; 钾离子载体 III; BME 44; 2-Dodecyl-2-methyl-1,3-propanediyl bis[N-[5′-nitro(benzo-15-crown-5)-4′-yl]carbamate]; Potassium ionophore III

登记号

• CAS号: 99348-39-7
• MDL号: MFCD00145150
• PubChem SID: 24881867; 162252167
• PubChem CID: 5167704

理论计算性质

• Acid pKa: 11.4878845
• 质子受体: 18
• 质子供体: 2
• LogD (pH = 5.5): 8.03524
• LogD (pH = 7.4): 8.035207
• Log P: 8.03524
• 摩尔折射率: 250.1811 cm^3
• 极化性: 95.74652 Å^3
• 极化表面积: 260.6 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: Selectophore™
• 品质说明: function tested
• Empirical Formula (Hill Notation): C46H70N4O18

详细说明

Sigma Aldrich - 60397

General description
请访问 传感器应用门户网站 了解更多信息。
Other Notes
用于测定 K+（尤其是在体液中）的溶剂聚合膜电极中的离子载体1
法律信息
Selectophore 商标 Sigma-Aldrich GmbH