1-butyl-3-methylimidazol-1-ium-4-carboxylic acid

C9H15N2O2+ — CID 101400636

IUPAC1-butyl-3-methylimidazol-1-ium-4-carboxylic acid
SMILESCCCC[n+]1cc(C(=O)O)n(C)c1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-6-8(9(12)13)10(2)7-11/h6-7H,3-5H2,1-2H3/p+1
InChIKeyHEQBJWDWDINPMF-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.81
Rot. Bonds4

About 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid

1-butyl-3-methylimidazol-1-ium-4-carboxylic acid (PubChem CID 101400636) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-1-ium-4-carboxylic acid
PubChem CID101400636
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name1-butyl-3-methylimidazol-1-ium-4-carboxylic acid
SMILESCCCC[n+]1cc(C(=O)O)n(C)c1
InChIInChI=1S/C9H14N2O2/c1-3-4-5-11-6-8(9(12)13)10(2)7-11/h6-7H,3-5H2,1-2H3/p+1
InChIKeyHEQBJWDWDINPMF-UHFFFAOYSA-O
XLogP0.81
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.81
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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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid?
The IUPAC name of 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid (CID 101400636) is 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid?
The canonical SMILES for 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid is CCCC[n+]1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid?
The InChIKey is HEQBJWDWDINPMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-5-11-6-8(9(12)13)10(2)7-11/h6-7H,3-5H2,1-2H3/p+1.
What are the key properties of 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid?
1-butyl-3-methylimidazol-1-ium-4-carboxylic acid has a molecular weight of 183.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 101400636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).