Sodium N-methyl-N-(1-oxohexadecyl)aminoacetate - ≥95% , CAS No.4028-10-8

CAS: 4028-10-8 Cat. No.: S770684 Molecular Weight: 349.4838

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
• InChIKey: AUHKUMFBHOJIMU-UHFFFAOYSA-M
• INCHI: 1S/C19H37NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20(2)17-19(22)23;/h3-17H2,1-2H3,(H,22,23);/q;+1/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
• Molecular Weight: 349.4838

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: N-acyl amines Tertiary carboxylic acid amides Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - N-acyl-amine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Carbonyl group - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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

• Flash Point(°C): 235 °C
• Boil Point(°C): 465°C at 760 mmHg
• Molecular Weight: 349.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 349.259 Da
• Monoisotopic Mass: 349.259 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 311.000
• 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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