1,3-diethylimidazol-1-ium acetate

C9H16N2O2 — CID 86673486

IUPAC1,3-diethylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIXXGDRVRGXFUAR-UHFFFAOYSA-M
MW184.24 g/mol
LogP-0.43
Rot. Bonds2

About 1,3-diethylimidazol-1-ium acetate

1,3-diethylimidazol-1-ium acetate (PubChem CID 86673486) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1,3-diethylimidazol-1-ium acetate.

Molecular Properties

Compound Name1,3-diethylimidazol-1-ium acetate
PubChem CID86673486
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1,3-diethylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](CC)c1
InChIInChI=1S/C7H13N2.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIXXGDRVRGXFUAR-UHFFFAOYSA-M
XLogP-0.43
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-diethylimidazol-1-ium acetate 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 1,3-diethylimidazol-1-ium acetate?
The IUPAC name of 1,3-diethylimidazol-1-ium acetate (CID 86673486) is 1,3-diethylimidazol-1-ium acetate.
What is the SMILES notation for 1,3-diethylimidazol-1-ium acetate?
The canonical SMILES for 1,3-diethylimidazol-1-ium acetate is CC(=O)[O-].CCn1cc[n+](CC)c1.
What is the InChIKey of 1,3-diethylimidazol-1-ium acetate?
The InChIKey is IXXGDRVRGXFUAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2H4O2/c1-3-8-5-6-9(4-2)7-8;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1,3-diethylimidazol-1-ium acetate?
1,3-diethylimidazol-1-ium acetate has a molecular weight of 184.24 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylimidazol-1-ium acetate is sourced from PubChem (CID 86673486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).