3-(3-methylimidazol-3-ium-1-yl)pentanoic acid

C9H15N2O2+ — CID 176654185

IUPAC3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
SMILESCCC(CC(=O)O)n1cc[n+](C)c1
InChIInChI=1S/C9H14N2O2/c1-3-8(6-9(12)13)11-5-4-10(2)7-11/h4-5,7-8H,3,6H2,1-2H3/p+1
InChIKeyFHNANQVGCSMLMU-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.74
Rot. Bonds4

About 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid

3-(3-methylimidazol-3-ium-1-yl)pentanoic acid (PubChem CID 176654185) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
PubChem CID176654185
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
SMILESCCC(CC(=O)O)n1cc[n+](C)c1
InChIInChI=1S/C9H14N2O2/c1-3-8(6-9(12)13)11-5-4-10(2)7-11/h4-5,7-8H,3,6H2,1-2H3/p+1
InChIKeyFHNANQVGCSMLMU-UHFFFAOYSA-O
XLogP0.74
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 ≤ 50.74
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

2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
CID 175029710
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
CID 139327133
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-(2,6-dimethylphenyl)-3-(3-methylimidazol-3-ium-1-yl)pentan-2-one
CID 159043277

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid (CID 176654185) is 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid is CCC(CC(=O)O)n1cc[n+](C)c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid?
The InChIKey is FHNANQVGCSMLMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-3-8(6-9(12)13)11-5-4-10(2)7-11/h4-5,7-8H,3,6H2,1-2H3/p+1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid?
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid has a molecular weight of 183.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)pentanoic acid is sourced from PubChem (CID 176654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).