5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid

C9H15N2O2+ — CID 87424778

IUPAC5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid
SMILESCCc1c(C(=O)O)[n+](C)c(C)n1C
InChIInChI=1S/C9H14N2O2/c1-5-7-8(9(12)13)11(4)6(2)10(7)3/h5H2,1-4H3/p+1
InChIKeyUSHKCFNDCADRTR-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.42
Rot. Bonds2

About 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid

5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid (PubChem CID 87424778) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid
PubChem CID87424778
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid
SMILESCCc1c(C(=O)O)[n+](C)c(C)n1C
InChIInChI=1S/C9H14N2O2/c1-5-7-8(9(12)13)11(4)6(2)10(7)3/h5H2,1-4H3/p+1
InChIKeyUSHKCFNDCADRTR-UHFFFAOYSA-O
XLogP0.42
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid?
The IUPAC name of 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid (CID 87424778) is 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid is CCc1c(C(=O)O)[n+](C)c(C)n1C.
What is the InChIKey of 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid?
The InChIKey is USHKCFNDCADRTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-5-7-8(9(12)13)11(4)6(2)10(7)3/h5H2,1-4H3/p+1.
What are the key properties of 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid?
5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid has a molecular weight of 183.23 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3-trimethylimidazol-3-ium-4-carboxylic acid is sourced from PubChem (CID 87424778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).