N-[5-(Diethylamino)-2-[2-(2,4-dinitrophenyl)diazenyl]phenyl]acetamide , CAS No.24112-48-9

CAS: 24112-48-9 Cat. No.: N928779 Molecular Weight: 400.400 EC Number: 246-022-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C
• IUPAC Name: N-[5-(diethylamino)-2-[(2,4-dinitrophenyl)diazenyl]phenyl]acetamide
• InChIKey: WCUXAQAVBINHFZ-UHFFFAOYSA-N
• INCHI: 1S/C18H20N6O5/c1-4-22(5-2)13-6-8-15(17(10-13)19-12(3)25)20-21-16-9-7-14(23(26)27)11-18(16)24(28)29/h6-11H,4-5H2,1-3H3,(H,19,25)
• Molecular Weight: 400.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Acetanilides N-acetylarylamines Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Amino acids and derivatives Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Acetanilide - Nitrobenzene - N-acetylarylamine - Anilide - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Acetamide - Organic nitro compound - Azo compound - Carboxamide group - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic zwitterion - Organic salt - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
• 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: 400.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 400.15 Da
• Monoisotopic Mass: 400.15 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 615.000
• 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