N,N,N',N'-tetrabenzylpropanediamide - ≥97% , CAS No.87898-62-2

CAS: 87898-62-2 Cat. No.: N1023498 Molecular Weight: 462.600 EC Number: 102-711-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)CC(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4
• IUPAC Name: N,N,N',N'-tetrabenzylpropanediamide
• InChIKey: HFKGPCMRODOLRM-UHFFFAOYSA-N
• INCHI: 1S/C31H30N2O2/c34-30(32(22-26-13-5-1-6-14-26)23-27-15-7-2-8-16-27)21-31(35)33(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20H,21-25H2
• Molecular Weight: 462.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 462.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 462.231 Da
• Monoisotopic Mass: 462.231 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 532.000
• 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