Dithiobischoline , CAS No.4468-11-5

CAS: 4468-11-5 Cat. No.: D1026372 Molecular Weight: 238.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 238.500

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: 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
• 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: 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