Diethylamine (S)-2-(tritylamino)propanoate , CAS No.80514-65-4

CAS: 80514-65-4 Cat. No.: D1321555 Peso molecular: 404.56 PubChem CID: 14283975

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCNCC.CC(C(=O)O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: N-ethylethanamine;(2S)-2-(tritylamino)propanoic acid
• InChIKey: PWGPLCPGMCXDCL-LMOVPXPDSA-N
• INCHI: 1S/C22H21NO2.C4H11N/c1-17(21(24)25)23-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-17,23H,1H3,(H,24,25);5H,3-4H2,1-2H3/t17-;/m0./s1
• Isómeros SMILES: CCNCC.C[C@@H](C(=O)O)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 14283975
• Peso molecular: 404.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Alanine and derivatives L-alpha-amino acids Aralkylamines Benzene and substituted derivatives Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Triphenyl compound - Alanine or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Aralkylamine - Monocyclic benzene moiety - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 404.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 404.246 Da
• Monoisotopic Mass: 404.246 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 383.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3