Aclatonium , CAS No.55077-25-3

CAS: 55077-25-3 Cat. No.: A667777 분자식: C₁₀H₂₀NO₄⁺ 분자량: 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

사양

동의어

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]

보관 조건

Room temperature

제품 특성

ALogP

0.5

이름과 식별자

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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