Trimethyl(2-(1-oxobutoxy)ethyl)ammonium perchlorate , CAS No.20292-68-6

CAS: 20292-68-6 Cat. No.: T956455 Molecular Weight: 273.710 EC Number: 243-700-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O
• IUPAC Name: 2-butanoyloxyethyl(trimethyl)azanium;perchlorate
• InChIKey: AOEDGUHNSUONPM-UHFFFAOYSA-M
• INCHI: 1S/C9H20NO2.ClHO4/c1-5-6-9(11)12-8-7-10(2,3)4;2-1(3,4)5/h5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• Molecular Weight: 273.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Fatty acid esters Organic perchlorates Organic perchlorate salts Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Fatty acid ester - Organic perchlorate - Fatty acyl - Organic perchlorate salt - Tetraalkylammonium salt - Organic chlorate - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic salt - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Amine - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• 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: 273.710 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 273.098 Da
• Monoisotopic Mass: 273.098 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 234.000
• 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: 2

XLogP3