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 ID: 158031
• Molecular Formular: C46H70N4O18
• Molecular Mass: 967.064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: BME 44; 2-Dodecyl-2-methyl-1,3-propanediyl bis[N-[5′-nitro(benzo-15-crown-5)-4′-yl]carbamate]; Potassium ionophore III; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 11.4878845
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): 8.03524
• LogD (pH = 7.4): 8.035207
• Log P: 8.03524
• Molar Refractivity: 250.1811 cm^3
• Polarizability: 95.74652 Å^3
• Polar Surface Area: 260.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C46H70N4O18

DETAILS

Sigma Aldrich - 60397

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore used in solvent polymeric membrane electrodes for the assay of K+, especially in body fluids1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH