thiocholine iodide - ≥95% , CAS No.7161-73-1

CAS: 7161-73-1 Cat. No.: T304468 分子式: C₅H₁₄INS 分子量: 247.14 PubChem CID: 3014543

GRADE & PURITY ≥95%

Synonyms

7161-73-1|THIOCHOLINE IODIDE|(2-Mercaptoethyl)trimethylammonium iodide|Ethanaminium,2-mercapto-N,N,N-trimethyl-, iodide (1:1)|trimethyl(2-sulfanylethyl)azanium;iodide|2-Mercapto-N,N,N-trimethylethan-1-aminium iodide|CHEMBL147699|EINECS 230-513-7|Ethanamin

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

7161-73-1 | THIOCHOLINE IODIDE | (2-Mercaptoethyl)trimethylammonium iodide | Ethanaminium,2-mercapto-N,N,N-trimethyl-, iodide (1:1) | trimethyl(2-sulfanylethyl)azanium;iodide | 2-Mercapto-N,N,N-trimethylethan-1-aminium iodide | CHEMBL147699 | EINECS 230-513-7 | Ethanamin

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C[N+](C)(C)CCS.[I-]
• IUPAC Name: trimethyl(2-sulfanylethyl)azanium;iodide
• InChIKey: CTGNYPVJSIRPLG-UHFFFAOYSA-N
• INCHI: 1S/C5H13NS.HI/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;1H
• 異性体SMILES: C[N+](C)(C)CCS.[I-]
• PubChem CID: 3014543
• 分子量: 247.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Alkylthiols Organic iodide salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Alkylthiol - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organosulfur compound - Amine - Organic cation - Aliphatic acyclic compound
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 247.140 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 246.989 Da
• Monoisotopic Mass: 246.989 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 46.500
• 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

XLogP3