Dithiobischoline , CAS No.4468-11-5

CAS: 4468-11-5 Cat. No.: D1026372 Fórmula: C₁₀H₂₆N₂S₂⁺₂ Peso molecular: 238.500

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C[N+](C)(C)CCSSCC[N+](C)(C)C
• IUPAC Name: trimethyl-[2-[2-(trimethylazaniumyl)ethyldisulfanyl]ethyl]azanium
• InChIKey: ZZEBJTBRKQKJBO-UHFFFAOYSA-N
• INCHI: 1S/C10H26N2S2/c1-11(2,3)7-9-13-14-10-8-12(4,5)6/h7-10H2,1-6H3/q+2
• Peso molecular: 238.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Dialkyldisulfides Sulfenyl compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Amine - Organic cation - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 238.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 238.154 Da
• Monoisotopic Mass: 238.154 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 2
• Complexity: 129.000
• 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: 1