Eclanamine Maleate , CAS No.67450-45-7

CAS: 67450-45-7 Cat. No.: E952471 Fórmula: C₂₀H₂₆Cl₂N₂O₅ Peso molecular: 445.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)C2=CC(=C(C=C2)Cl)Cl.C(=C\C(=O)O)\C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]propanamide
• InChIKey: ZEUQHGFLDLNEOB-CHHFXETESA-N
• INCHI: 1S/C16H22Cl2N2O.C4H4O4/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3;5-3(6)1-2-4(7)8/h8-10,14-15H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
• Peso molecular: 445.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Dichlorobenzenes Unsaturated fatty acids Dicarboxylic acids and derivatives Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Anilide - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 445.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 444.122 Da
• Monoisotopic Mass: 444.122 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 483.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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