Sodium N-methyl-N-oleoyltaurate - ≥97% , CAS No.137-20-2

CAS: 137-20-2 Cat. No.: S1013194 EC Number: 205-285-7 PubChem CID: 23664721

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate
• InChIKey: IZWPGJFSBABFGL-GMFCBQQYSA-M
• INCHI: 1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
• Alternate CAS: 39388-01-7,137-20-2,97-80-3 (oleoylmethyltaurine)
• PubChem CID: 23664721
• MeSH Entry Terms: Igepon T 77;metaupon;N-methyloleoyltaurine;oleoylmethyltaurine;oleoylmethyltaurine sodium;sodium-methyl-oleoyl-taurate

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 Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Organic nitrogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - 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: 425.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 425.258 Da
• Monoisotopic Mass: 425.258 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 489.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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