Darotropium bromide , CAS No.850607-58-8

CAS: 850607-58-8 Cat. No.: D972001 Molecular Weight: 425.4 PubChem CID: 46174144

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: C[N+]1([C@@H]2CC[C@H]1CC(C2)CC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]
• Alternate CAS: 850607-58-8
• PubChem CID: 46174144
• Molecular Weight: 425.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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