Hydroxypropyl bispalmitamide monoethanolamide , CAS No.211184-47-3

CAS: 211184-47-3 Cat. No.: H1507759 Formula: C₃₉H₇₈N₂O₅ Molecular Weight: 655.05 EC Number: 606-708-1 PubChem CID: 11193108

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCCCCCC)O
• IUPAC Name: N-[3-[hexadecanoyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-N-(2-hydroxyethyl)hexadecanamide
• InChIKey: PDRAHDYJNDYBNK-UHFFFAOYSA-N
• INCHI: 1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCCCCCC)O
• PubChem CID: 11193108
• Molecular Weight: 655.05

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 Secondary alcohols Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Alkanolamine - Carboxylic acid derivative - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - 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: 655.000 g/mol
• XLogP3: 11.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 36
• Exact Mass: 654.591 Da
• Monoisotopic Mass: 654.591 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 608.000
• 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: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 211184-47-3, the molecular formula is C39H78N2O5, and the molecular weight is 655.05 g/mol. InChIKey PDRAHDYJNDYBNK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.