1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate

C7H16N2O4S — CID 118597111

IUPAC1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
SMILESCCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C6H12N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h4-5H,3,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJCTJNVCEWUQPMB-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.12
Rot. Bonds2

About 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate

1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate (PubChem CID 118597111) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
PubChem CID118597111
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
SMILESCCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C6H12N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h4-5H,3,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyJCTJNVCEWUQPMB-UHFFFAOYSA-N
XLogP0.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate (CID 118597111) is 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate is CCN1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate?
The InChIKey is JCTJNVCEWUQPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h4-5H,3,6H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate?
1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate has a molecular weight of 224.28 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate is sourced from PubChem (CID 118597111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).