Aclatonium , CAS No.55077-25-3

CAS: 55077-25-3 Cat. No.: A667777 Formula: C₁₀H₂₀NO₄⁺ Molecular Weight: 218.27

Synonyms

Aclatonium|Choline lactate, acetate|Aclatonium ion|Aclatonium cation|2-(2-(Acetyloxy)-1-oxopropoxy)-N,N,N-trimethylethanaminium|Ethanaminium, 2-(2-(acetyloxy)-1-oxopropoxy)-N,N,N-trimethyl-|2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium|2-[2-(Acetyloxy)-1-oxopropoxy]-N,N,N-trimethylethanaminium|ACLATONIUM [WHO-DD]

Storage

Room temperature

Specifications

Synonyms

Aclatonium | Choline lactate, acetate | Aclatonium ion | Aclatonium cation | 2-(2-(Acetyloxy)-1-oxopropoxy)-N,N,N-trimethylethanaminium | Ethanaminium, 2-(2-(acetyloxy)-1-oxopropoxy)-N,N,N-trimethyl- | 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium | 2-[2-(Acetyloxy)-1-oxopropoxy]-N,N,N-trimethylethanaminium | ACLATONIUM [WHO-DD]

Storage

Room temperature

Product Properties

ALogP

0.5

Names and Identifiers

Canonical Smiles

CC(C(=O)OCC[N+](C)(C)C)OC(=O)C

IUPAC Name

2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium

InChIKey

SRZGFCNCQUMTCP-UHFFFAOYSA-N

INCHI

1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1

Isomeric SMILES

CC(C(=O)OCC[N+](C)(C)C)OC(=O)C

Molecular Weight

218.27

Reaxy-Rn

4138068

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4138068&ln=

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: Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid esters Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Dicarboxylic acid or derivatives - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 218.270 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 218.139 Da
• Monoisotopic Mass: 218.139 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 1
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1