1-methyl-1H-imidazol-1-ium;methyl sulfate

C5H10N2O4S — CID 88724316

IUPAC1-methyl-1H-imidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h2-4H,1H3;1H3,(H,2,3,4)
InChIKeyXSISYLHWKIXNBN-UHFFFAOYSA-N
MW194.21 g/mol
LogP-1.89
Rot. Bonds1

About 1-methyl-1H-imidazol-1-ium;methyl sulfate

1-methyl-1H-imidazol-1-ium;methyl sulfate (PubChem CID 88724316) has the molecular formula C5H10N2O4S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium;methyl sulfate
PubChem CID88724316
Molecular FormulaC5H10N2O4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name1-methyl-1H-imidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h2-4H,1H3;1H3,(H,2,3,4)
InChIKeyXSISYLHWKIXNBN-UHFFFAOYSA-N
XLogP-1.89
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

gold(1+);methyl sulfate
CID 11965801
1,1-dimethylimidazol-1-ium;methyl sulfate
CID 138609175
methyl sulfate;1H-1,2,4-triazol-1-ium
CID 159839027
(1-methylazetidin-1-ium-3-yl) methanesulfonate;methyl sulfate
CID 11437366
1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
CID 141100350
1-methoxypyridin-1-ium;methyl sulfate
CID 18977228
1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate
CID 140535783
diphenylphosphanium;methyl sulfate
CID 158280708
1,3-diethylimidazol-1-ium;methyl sulfate
CID 87103587
dimethyl-bis(2-oxoethyl)azanium;methyl sulfate
CID 18999244
(2-methylphenyl)azanium;methyl sulfate
CID 141118228
1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate
CID 68983567

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium;methyl sulfate?
The IUPAC name of 1-methyl-1H-imidazol-1-ium;methyl sulfate (CID 88724316) is 1-methyl-1H-imidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium;methyl sulfate?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[NH+]1C=CN=C1.
What is the InChIKey of 1-methyl-1H-imidazol-1-ium;methyl sulfate?
The InChIKey is XSISYLHWKIXNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h2-4H,1H3;1H3,(H,2,3,4).
What are the key properties of 1-methyl-1H-imidazol-1-ium;methyl sulfate?
1-methyl-1H-imidazol-1-ium;methyl sulfate has a molecular weight of 194.21 g/mol, XLogP of -1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium;methyl sulfate is sourced from PubChem (CID 88724316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).