1-ethyl-3-methylimidazol-3-ium acetate

C8H14N2O2 — CID 11658353

IUPAC1-ethyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyXIYUIMLQTKODPS-UHFFFAOYSA-M
MW170.21 g/mol
LogP-0.91
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium acetate

1-ethyl-3-methylimidazol-3-ium acetate (PubChem CID 11658353) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium acetate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium acetate
PubChem CID11658353
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-ethyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyXIYUIMLQTKODPS-UHFFFAOYSA-M
XLogP-0.91
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-Imidazol-1-yl)ethanone
CID 17174
1-Methylimidazole
CID 1390
1,2-Dimethylimidazole
CID 15617
1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
Imidazole-1-acetic acid
CID 656129
n-Propylimidazole
CID 118785
1-methyl-1H-imidazole-2-carboxylic acid
CID 557678
3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1,3-Dimethylimidazolium Iodide
CID 20334

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium acetate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium acetate (CID 11658353) is 1-ethyl-3-methylimidazol-3-ium acetate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium acetate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium acetate is CC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium acetate?
The InChIKey is XIYUIMLQTKODPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C2H4O2/c1-3-8-5-4-7(2)6-8;1-2(3)4/h4-6H,3H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium acetate?
1-ethyl-3-methylimidazol-3-ium acetate has a molecular weight of 170.21 g/mol, XLogP of -0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium acetate is sourced from PubChem (CID 11658353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).