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

C9H18N2O4S — CID 87103580

IUPAC1,3-diethylimidazol-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOEQQXBJGXYUGSS-UHFFFAOYSA-M
MW250.32 g/mol
LogP0.30
Rot. Bonds4

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

1,3-diethylimidazol-1-ium;ethyl sulfate (PubChem CID 87103580) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1,3-diethylimidazol-1-ium;ethyl sulfate.

Molecular Properties

Compound Name1,3-diethylimidazol-1-ium;ethyl sulfate
PubChem CID87103580
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1,3-diethylimidazol-1-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOEQQXBJGXYUGSS-UHFFFAOYSA-M
XLogP0.30
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.30
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;ethyl sulfate?
The IUPAC name of 1,3-diethylimidazol-1-ium;ethyl sulfate (CID 87103580) is 1,3-diethylimidazol-1-ium;ethyl sulfate.
What is the SMILES notation for 1,3-diethylimidazol-1-ium;ethyl sulfate?
The canonical SMILES for 1,3-diethylimidazol-1-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CCn1cc[n+](CC)c1.
What is the InChIKey of 1,3-diethylimidazol-1-ium;ethyl sulfate?
The InChIKey is OEQQXBJGXYUGSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-7H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-diethylimidazol-1-ium;ethyl sulfate?
1,3-diethylimidazol-1-ium;ethyl sulfate has a molecular weight of 250.32 g/mol, XLogP of 0.30, 4 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;ethyl sulfate is sourced from PubChem (CID 87103580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).