3-methyl-1-vinyl-1H-imidazolium methyl sulphate - ≥97% , CAS No.26591-72-0

CAS: 26591-72-0 Cat. No.: M769136 Molecular Weight: 222.2621 EC Number: 247-832-2

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+]1=CN(C=C1)C=C.COS(=O)(=O)[O-]
• InChIKey: BZVFPIHTRLNAQA-UHFFFAOYSA-M
• INCHI: 1S/C6H9N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h3-6H,1H2,2H3;1H3,(H,2,3,4)/q+1;/p-1
• Isomeric SMILES: C[N+]1=CN(C=C1)C=C.COS(=O)(=O)[O-]
• Molecular Weight: 222.2621

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Sulfuric acid monoesters Alkyl sulfates Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - N-substituted imidazole - Heteroaromatic compound - Organic sulfuric acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: 220.250 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.052 Da
• Monoisotopic Mass: 220.052 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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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