1-Ethyl-3-MethyliMidazoliuMHydrogenSulfate - ≥98% , CAS No.674282-83-8

CAS: 674282-83-8 Cat. No.: E304343 Molecular Weight: 208.235

GRADE & PURITY ≥98%

Synonyms

SCHEMBL479201 | NCGC00260190-01 | FT-0715321 | Tox21_202642 | 1-methyl-3-ethylimidazolium hydrogensulfate | 1-Ethyl-3-methyl-1H-imidazol-3-ium hydrogen sulfate | 1-Ethyl-3-methylimidazoliumHydrogenSulfate | DTXSID1049300 | A873115 | AKOS015856738 | BS-170

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL479201 | NCGC00260190-01 | FT-0715321 | Tox21_202642 | 1-methyl-3-ethylimidazolium hydrogensulfate | 1-Ethyl-3-methyl-1H-imidazol-3-ium hydrogen sulfate | 1-Ethyl-3-methylimidazoliumHydrogenSulfate | DTXSID1049300 | A873115 | AKOS015856738 | BS-170

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199223
• Canonical Smiles: CCN1C=C[N+](=C1)C.OS(=O)(=O)[O-]
• IUPAC Name: 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate
• InChIKey: HZKDSQCZNUUQIF-UHFFFAOYSA-M
• INCHI: 1S/C6H11N2.H2O4S/c1-3-8-5-4-7(2)6-8;1-5(2,3)4/h4-6H,3H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
• Isomeric SMILES: CCN1C=C[N+](=C1)C.OS(=O)(=O)[O-]
• Molecular Weight: 208.235
• Reaxy-Rn: 9659447
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9659447&ln=

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: Organic sulfate salts Organic sulfuric acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Organic sulfate salt - 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 - 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: 208.240 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 208.052 Da
• Monoisotopic Mass: 208.052 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 149.000
• 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

XLogP3

References

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