N-(6Z,9Z,12Z-octadecatrienoyl)-ethanolamine , CAS No.150314-37-7

CAS: 150314-37-7 Cat. No.: N1023792 Molecular Weight: 321.5 PubChem CID: 5283445

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCC=CCC=CCC=CCCCCC(=O)NCCO
• IUPAC Name: (6Z,9Z,12Z)-N-(2-hydroxyethyl)octadeca-6,9,12-trienamide
• InChIKey: KRDUNUMTOBLEPM-QNEBEIHSSA-N
• INCHI: 1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,12-13,22H,2-5,8,11,14-19H2,1H3,(H,21,23)/b7-6-,10-9-,13-12-
• Isomeric SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCO
• PubChem CID: 5283445
• Molecular Weight: 321.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols
            • Level7 N-acylethanolamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines - 1,2-aminoalcohols
• Direct Parent: N-acylethanolamines
• Alternative Parents: N-acyl amines Secondary carboxylic acid amides Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acylethanolamine - Fatty acyl - N-acyl-amine - Fatty amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
• External Descriptors: N-acyl ethanolamines (endocannabinoids)

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: 321.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 321.267 Da
• Monoisotopic Mass: 321.267 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1