β-Methylcholine Iodide - ≥99% , CAS No.26112-50-5

CAS: 26112-50-5 Cat. No.: B152036 Formule: C₆H₁₆INO Poids moléculaire: 245.1 PubChem CID: 10263892

GRADE & PURITY ≥99%

Synonyms

2-Fluoro-5-Methylsulphenyl Nitrobenzene | Methylchloine iodide [WHO-DD] | (2-hydroxypropyl)trimethylazanium iodide | 1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-, iodide | Ammonium, (2-hydroxypropyl)trimethyl-, iodide, (+/-)- | Q27252595 | 2-Hydroxypropylt

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

2-Fluoro-5-Methylsulphenyl Nitrobenzene | Methylchloine iodide [WHO-DD] | (2-hydroxypropyl)trimethylazanium iodide | 1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-, iodide | Ammonium, (2-hydroxypropyl)trimethyl-, iodide, (+/-)- | Q27252595 | 2-Hydroxypropylt

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 528768868
• Sourires canoniques: CC(C[N+](C)(C)C)O.[I-]
• IUPAC Name: 2-hydroxypropyl(trimethyl)azanium;iodide
• InChIKey: FOILINVEQJRMPF-UHFFFAOYSA-M
• INCHI: 1S/C6H16NO.HI/c1-6(8)5-7(2,3)4;/h6,8H,5H2,1-4H3;1H/q+1;/p-1
• Isomères SMILES: CC(C[N+](C)(C)C)O.[I-]
• PubChem CID: 10263892
• Poids moléculaire: 245.1
• Reaxy-Rn: 4153347

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: Cholines
• Alternative Parents: Tetraalkylammonium salts Secondary alcohols 1,2-aminoalcohols Organic zwitterions Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Choline - Tetraalkylammonium salt - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organic zwitterion - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
• 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

Propriétés chimiques et physiques

• Sensibilité: Hygroscopic
• Point de fusion (°C): 160 °C
• Poids moléculaire: 245.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.028 Da
• Monoisotopic Mass: 245.028 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 65.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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