Denatonium chloride - ≥95% , CAS No.1674-99-3

CAS: 1674-99-3 Cat. No.: D1006181 PubChem CID: 15487

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]
• IUPAC Name: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;chloride
• InChIKey: YNQALPDYZRNHNK-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O.ClH/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;/h7-14H,5-6,15-16H2,1-4H3;1H
• Isomeric SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]
• Alternate CAS: 1674-99-3
• PubChem CID: 15487
• MeSH Entry Terms: Bitrex;denatonium;denatonium benzoate;denatonium chloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides m-Xylenes Phenylmethylamines N-arylamides Benzylamines Aralkylamines Tetraalkylammonium salts Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - Benzylamine - Phenylmethylamine - N-arylamide - M-xylene - Xylene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Secondary carboxylic acid amide - Carboxamide group - Organic salt - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic chloride salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 360.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 360.197 Da
• Monoisotopic Mass: 360.197 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 375.000
• 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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