Cyclodrine hydrochloride , CAS No.78853-39-1

CAS: 78853-39-1 Cat. No.: C1234992 PubChem CID: 205952

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl
• IUPAC Name: 2-(diethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
• InChIKey: PWYJJQYPSILKKB-UHFFFAOYSA-N
• INCHI: 1S/C19H29NO3.ClH/c1-3-20(4-2)14-15-23-18(21)17(16-10-6-5-7-11-16)19(22)12-8-9-13-19;/h5-7,10-11,17,22H,3-4,8-9,12-15H2,1-2H3;1H
• Isómeros SMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl
• CAS alternativo: 78853-39-1
• PubChem CID: 205952
• Número NSC: 27511

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclopentanols Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclopentanol - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 355.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 355.191 Da
• Monoisotopic Mass: 355.191 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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