1,3-diethylimidazol-1-ium;methyl sulfate

C8H16N2O4S — CID 87103587

IUPAC1,3-diethylimidazol-1-ium;methyl sulfate
SMILESCCn1cc[n+](CC)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13N2.CH4O4S/c1-3-8-5-6-9(4-2)7-8;1-5-6(2,3)4/h5-7H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOEZHSIWWLMLUDT-UHFFFAOYSA-M
MW236.29 g/mol
LogP-0.09
Rot. Bonds3

About 1,3-diethylimidazol-1-ium;methyl sulfate

1,3-diethylimidazol-1-ium;methyl sulfate (PubChem CID 87103587) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1,3-diethylimidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1,3-diethylimidazol-1-ium;methyl sulfate
PubChem CID87103587
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name1,3-diethylimidazol-1-ium;methyl sulfate
SMILESCCn1cc[n+](CC)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13N2.CH4O4S/c1-3-8-5-6-9(4-2)7-8;1-5-6(2,3)4/h5-7H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOEZHSIWWLMLUDT-UHFFFAOYSA-M
XLogP-0.09
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.09
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylimidazol-1-ium;methyl sulfate?
The IUPAC name of 1,3-diethylimidazol-1-ium;methyl sulfate (CID 87103587) is 1,3-diethylimidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1,3-diethylimidazol-1-ium;methyl sulfate?
The canonical SMILES for 1,3-diethylimidazol-1-ium;methyl sulfate is CCn1cc[n+](CC)c1.COS(=O)(=O)[O-].
What is the InChIKey of 1,3-diethylimidazol-1-ium;methyl sulfate?
The InChIKey is OEZHSIWWLMLUDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.CH4O4S/c1-3-8-5-6-9(4-2)7-8;1-5-6(2,3)4/h5-7H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-diethylimidazol-1-ium;methyl sulfate?
1,3-diethylimidazol-1-ium;methyl sulfate has a molecular weight of 236.29 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylimidazol-1-ium;methyl sulfate is sourced from PubChem (CID 87103587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).