Acetylcholine-d9 Bromide - ≥98% , CAS No.93449-32-2

CAS: 93449-32-2 Cat. No.: A982545 분자식: C₇H₇D₉BrNO₂ 분자량: 235.17 PubChem CID: 45038079

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged,Desiccated

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)OCC[N+](C)(C)C.[Br-]
• IUPAC Name: 2-acetyloxyethyl-tris(trideuteriomethyl)azanium;bromide
• InChIKey: ZEHGKSPCAMLJDC-WWMMTMLWSA-M
• INCHI: 1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3
• 이성체 SMILES: [2H]C([2H])([2H])[N+](CCOC(=O)C)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Br-]
• PubChem CID: 45038079
• 분자량: 235.17

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

화학 및 물리적 특성

• 분자량: 235.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 234.093 Da
• Monoisotopic Mass: 234.093 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• Isotope Atom Count: 9
• 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