1-ethyl-3-methylimidazol-3-ium;propanoate

C9H16N2O2 — CID 25056655

IUPAC1-ethyl-3-methylimidazol-3-ium;propanoate
SMILESCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H6O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyNLOJGASKFQVKGO-UHFFFAOYSA-M
MW184.24 g/mol
LogP-0.52
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;propanoate

1-ethyl-3-methylimidazol-3-ium;propanoate (PubChem CID 25056655) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;propanoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;propanoate
PubChem CID25056655
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-ethyl-3-methylimidazol-3-ium;propanoate
SMILESCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H6O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyNLOJGASKFQVKGO-UHFFFAOYSA-M
XLogP-0.52
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 ≤ 5-0.52
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-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
Imidazole-1-acetic acid
CID 656129
3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
1-Propylimidazole-2-carboxylic acid
CID 64137870

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;propanoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;propanoate (CID 25056655) is 1-ethyl-3-methylimidazol-3-ium;propanoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;propanoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;propanoate is CCC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;propanoate?
The InChIKey is NLOJGASKFQVKGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H6O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;propanoate?
1-ethyl-3-methylimidazol-3-ium;propanoate has a molecular weight of 184.24 g/mol, XLogP of -0.52, 2 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;propanoate is sourced from PubChem (CID 25056655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).