1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

C7H16N2O4S — CID 18955818

IUPAC1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCN1C=[N+](C)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C6H13N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOQBMFFVHZDMKKO-UHFFFAOYSA-M
MW224.28 g/mol
LogP-0.91
Rot. Bonds2

About 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (PubChem CID 18955818) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
PubChem CID18955818
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESCCN1C=[N+](C)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C6H13N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOQBMFFVHZDMKKO-UHFFFAOYSA-M
XLogP-0.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-Tetraethylformamidinium methylsulfate
CID 86651393
1-Ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 22623778
4,5-Dihydroimidazol-1-ylmethyl hydrogen sulfate
CID 57104979
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
CID 87521878
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
CID 87995495
2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine;methyl sulfate
CID 88161668
3-ethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 88174645
1-Methyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 88452393
1-Ethyl-4,5-dihydroimidazole;ethyl hydrogen sulfate
CID 88452472
2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
CID 88712475
1-(1-Ethyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;ethyl sulfate
CID 140442350
1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
CID 141100350

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The IUPAC name of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (CID 18955818) is 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The canonical SMILES for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is CCN1C=[N+](C)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The InChIKey is OQBMFFVHZDMKKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate has a molecular weight of 224.28 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 18955818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).