Amantanium bromide - ≥98% , CAS No.58158-77-3

CAS: 58158-77-3 Cat. No.: A769787 PubChem CID: 168906

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Amantanium bromide is a quaternary ammonium compound, which is used as an antiseptic/disinfectant for therapeutic fuction.

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(C1)CC(C3)C2.[Br-]
• IUPAC Name: 2-(adamantane-1-carbonyloxy)ethyl-decyl-dimethylazanium;bromide
• InChIKey: VSKHGXKMGTVPPY-UHFFFAOYSA-M
• INCHI: 1S/C25H46NO2.BrH/c1-4-5-6-7-8-9-10-11-12-26(2,3)13-14-28-24(27)25-18-21-15-22(19-25)17-23(16-21)20-25;/h21-23H,4-20H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(C1)CC(C3)C2.[Br-]
• Alternate CAS: 58158-77-3
• PubChem CID: 168906

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tetraalkylammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organooxygen compound - Carbonyl group - Amine - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• 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: 472.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 471.271 Da
• Monoisotopic Mass: 471.271 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

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