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

C4H10N2O4S — CID 57451944

IUPAC4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESC1=NCC[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C3H6N2.CH4O4S/c1-2-5-3-4-1;1-5-6(2,3)4/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4)
InChIKeyIYAQFFOKAFGDKE-UHFFFAOYSA-N
MW182.20 g/mol
LogP-2.32
Rot. Bonds1

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

4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (PubChem CID 57451944) has the molecular formula C4H10N2O4S and a molecular weight of 182.20 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
PubChem CID57451944
Molecular FormulaC4H10N2O4S
Molecular Weight182.20 g/mol
Exact Mass182.04
IUPAC Name4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESC1=NCC[NH2+]1.COS(=O)(=O)[O-]
InChIInChI=1S/C3H6N2.CH4O4S/c1-2-5-3-4-1;1-5-6(2,3)4/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4)
InChIKeyIYAQFFOKAFGDKE-UHFFFAOYSA-N
XLogP-2.32
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-2.32
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (CID 57451944) is 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate is C1=NCC[NH2+]1.COS(=O)(=O)[O-].
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The InChIKey is IYAQFFOKAFGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.CH4O4S/c1-2-5-3-4-1;1-5-6(2,3)4/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4).
What are the key properties of 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
4,5-dihydro-1H-imidazol-1-ium;methyl sulfate has a molecular weight of 182.20 g/mol, XLogP of -2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium;methyl sulfate is sourced from PubChem (CID 57451944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).