1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate

C5H12N2O4S — CID 141077510

IUPAC1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1C=NCC1
InChIInChI=1S/C4H8N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h4H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyMGFSAHCSAPQOGB-UHFFFAOYSA-N
MW196.23 g/mol
LogP-2.36
Rot. Bonds1

About 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate

1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (PubChem CID 141077510) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
PubChem CID141077510
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[NH+]1C=NCC1
InChIInChI=1S/C4H8N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h4H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyMGFSAHCSAPQOGB-UHFFFAOYSA-N
XLogP-2.36
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-2.36
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The IUPAC name of 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (CID 141077510) is 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The canonical SMILES for 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[NH+]1C=NCC1.
What is the InChIKey of 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The InChIKey is MGFSAHCSAPQOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2.CH4O4S/c1-6-3-2-5-4-6;1-5-6(2,3)4/h4H,2-3H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate has a molecular weight of 196.23 g/mol, XLogP of -2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate is sourced from PubChem (CID 141077510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).