N,N,N-Trimethyl-3-oxo-3-phenylpropan-1-aminium chloride - ≥97% , CAS No.24472-88-6

CAS: 24472-88-6 Cat. No.: N192273 Molecular Weight: 227.73

GRADE & PURITY ≥97%

Synonyms

(2-Benzoylethyl)trimethylammonium chloride | (2-benzoylethyl)-trimethylammonium chloride | ZAA47288 | trimethyl-(3-oxo-3-phenylpropyl)azanium;chloride | N,N,N-Trimethyl-3-oxo-3-phenylpropan-1-aminiumchloride | AKOS024256188 | DS-13360 | DTXSID00986214 | M

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2-Benzoylethyl)trimethylammonium chloride | (2-benzoylethyl)-trimethylammonium chloride | ZAA47288 | trimethyl-(3-oxo-3-phenylpropyl)azanium;chloride | N, N, N-Trimethyl-3-oxo-3-phenylpropan-1-aminiumchloride | AKOS024256188 | DS-13360 | DTXSID00986214 | M

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCC(=O)C1=CC=CC=C1.[Cl-]
• IUPAC Name: trimethyl-(3-oxo-3-phenylpropyl)azanium;chloride
• InChIKey: ROEBDLGOYFXINS-UHFFFAOYSA-M
• INCHI: 1S/C12H18NO.ClH/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)CCC(=O)C1=CC=CC=C1.[Cl-]
• Molecular Weight: 227.73
• Reaxy-Rn: 6304165
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6304165&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Beta-amino ketones Tetraalkylammonium salts Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Beta-aminoketone - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 227.730 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 227.108 Da
• Monoisotopic Mass: 227.108 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 187.000
• 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

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