Potassium ionophore III - ≥98% , CAS No.99348-39-7

CAS: 99348-39-7 Cat. No.: P355646 Molecular Weight: 967.06 PubChem CID: 5167704

GRADE & PURITY ≥98%

Synonyms

2-Dodecyl-2-methylpropane-1,3-diyl bis((16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)carbamate) | 2-dodecyl-2-methylpropane-1,3-diyl bis(16-nitro-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentad

Storage

Room temperature

Shipped In

Normal

Overview

An ionophore used in solvent polymeric membrane electrodes for the assay of K|+|, especially in body fluids.

Specifications

Synonyms

2-Dodecyl-2-methylpropane-1, 3-diyl bis((16-nitro-2, 3, 5, 6, 8, 9, 11, 12-octahydrobenzo[b][1, 4, 7, 10, 13]pentaoxacyclopentadecin-15-yl)carbamate) | 2-dodecyl-2-methylpropane-1, 3-diyl bis(16-nitro-2, 3, 5, 6, 8, 9, 11, 12-octahydrobenzo[b][1, 4, 7, 10, 13]pentaoxacyclopentad

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195130
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195130
• Canonical Smiles: CCCCCCCCCCCCC(C)(COC(=O)NC1=CC2=C(C=C1[N+](=O)[O-])OCCOCCOCCOCCO2)COC(=O)NC3=CC4=C(C=C3[N+](=O)[O-])OCCOCCOCCOCCO4
• IUPAC Name: [2-methyl-2-[(18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)carbamoyloxymethyl]tetradecyl] N-(18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)carbamate
• InChIKey: ATWXVVNLVXXTQN-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CCCCCCCCCCCCC(C)(COC(=O)NC1=CC2=C(C=C1[N+](=O)[O-])OCCOCCOCCOCCO2)COC(=O)NC3=CC4=C(C=C3[N+](=O)[O-])OCCOCCOCCOCCO4
• PubChem CID: 5167704
• Molecular Weight: 967.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Alkyl aryl ethers Benzenoids Carbamate esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Alkyl aryl ether - Benzenoid - Carbamic acid ester - Dialkyl ether - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 967.100 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 19
• Exact Mass: 966.469 Da
• Monoisotopic Mass: 966.469 Da
• Topological Polar Surface Area: 261.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Peng Chen, Ying Liu, Xin Chen, Fan Zhang, Fangyuan Liang, Yuhang Liu, Xiaojie Chai, Xiaoliang Guo, Jianlong Ji.  (2025)  Pulse voltage-driven flexible microsystem based on floating gate OECT for fast detection of sodium and potassium ions.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.160253]