1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate

C7H14N2O4S — CID 140535783

IUPAC1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate
SMILESCC1=NC=C[NH+]1C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C5H8N2.C2H6O4S/c1-5-6-3-4-7(5)2;1-2-6-7(3,4)5/h3-4H,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyOTMXZTNCBFKZKI-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.11
Rot. Bonds2

About 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate

1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate (PubChem CID 140535783) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate.

Molecular Properties

Compound Name1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate
PubChem CID140535783
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate
SMILESCC1=NC=C[NH+]1C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C5H8N2.C2H6O4S/c1-5-6-3-4-7(5)2;1-2-6-7(3,4)5/h3-4H,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyOTMXZTNCBFKZKI-UHFFFAOYSA-N
XLogP-1.11
TPSA83.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.11
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 1,2-dimethyl-1H-imidazol-1-ium;ethyl 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 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate?
The IUPAC name of 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate (CID 140535783) is 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate.
What is the SMILES notation for 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate?
The canonical SMILES for 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate is CC1=NC=C[NH+]1C.CCOS(=O)(=O)[O-].
What is the InChIKey of 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate?
The InChIKey is OTMXZTNCBFKZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2H6O4S/c1-5-6-3-4-7(5)2;1-2-6-7(3,4)5/h3-4H,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate?
1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate has a molecular weight of 222.27 g/mol, XLogP of -1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1H-imidazol-1-ium;ethyl sulfate is sourced from PubChem (CID 140535783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).