ST50759498 - ≥98% , CAS No.68865-32-7

CAS: 68865-32-7 Cat. No.: S1053878 Molecular Weight: 381.43 PubChem CID: 2724804

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CC(=O)NC1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2
• IUPAC Name: N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
• InChIKey: UGHKKCVGQTWASH-UHFFFAOYSA-N
• INCHI: 1S/C19H27NO7/c1-2-19(21)20-16-3-4-17-18(15-16)27-14-12-25-10-8-23-6-5-22-7-9-24-11-13-26-17/h2-4,15H,1,5-14H2,(H,20,21)
• Isomeric SMILES: C=CC(=O)NC1=CC2=C(C=C1)OCCOCCOCCOCCOCCO2
• PubChem CID: 2724804
• Molecular Weight: 381.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Alkyl aryl ethers Benzenoids Acrylic acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylamide - Alkyl aryl ether - Benzenoid - Acrylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
• 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: 381.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 381.179 Da
• Monoisotopic Mass: 381.179 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 421.000
• 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