Darotropium bromide , CAS No.850607-58-8

CAS: 850607-58-8 Cat. No.: D972001 Formule: C₂₄H₂₉BrN₂ Poids moléculaire: 425.4 PubChem CID: 46174144

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Type d'action

ANTAGONIST

Noms et identifiants

• Sourires canoniques: C[N+]1(C2CCC1CC(C2)CC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]
• IUPAC Name: 3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile;bromide
• InChIKey: CWRNUVNMUYSOFQ-FUHGUCTDSA-M
• INCHI: 1S/C24H29N2.BrH/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,19,22-23H,13-17H2,1-2H3;1H/q+1;/p-1/t19?,22-,23+
• Isomères SMILES: C[N+]1([C@@H]2CC[C@H]1CC(C2)CC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]
• CAS alternatif: 850607-58-8
• PubChem CID: 46174144
• Poids moléculaire: 425.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylacetonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Diphenylmethanes Tropane alkaloids Aralkylamines Piperidines N-alkylpyrrolidines Tetraalkylammonium salts Nitriles Azacyclic compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - Tropane alkaloid - Aralkylamine - Piperidine - N-alkylpyrrolidine - Tetraalkylammonium salt - Pyrrolidine - Quaternary ammonium salt - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic bromide salt - Cyanide - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 425.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 424.151 Da
• Monoisotopic Mass: 424.151 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 850607-58-8, the molecular formula is C24H29BrN2, and the molecular weight is 425.4 g/mol. InChIKey CWRNUVNMUYSOFQ-FUHGUCTDSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.