Sodium Methyl Palmitoyl Taurate , CAS No.3737-55-1

CAS: 3737-55-1 Cat. No.: S984177 Molecular Weight: 399.600 EC Number: EINECS223-114-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[hexadecanoyl(methyl)amino]ethanesulfonate
• InChIKey: PWWJJDVDTKXWOF-UHFFFAOYSA-M
• INCHI: 1S/C19H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-25(22,23)24;/h3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1
• Molecular Weight: 399.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Alkanesulfonic acids Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Alkanesulfonic acid - Carboxamide group - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic sodium salt - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 399.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 399.242 Da
• Monoisotopic Mass: 399.242 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 424.000
• 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

XLogP3