11-(3-methylimidazol-3-ium-1-yl)undecanoic acid

C15H27N2O2+ — CID 50923049

IUPAC11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
SMILESC[n+]1ccn(CCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C15H26N2O2/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19/h12-14H,2-11H2,1H3/p+1
InChIKeyPXXUYIITLQUNRR-UHFFFAOYSA-O
MW267.39 g/mol
LogP2.91
Rot. Bonds11

About 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid

11-(3-methylimidazol-3-ium-1-yl)undecanoic acid (PubChem CID 50923049) has the molecular formula C15H27N2O2+ and a molecular weight of 267.39 g/mol. Its IUPAC name is 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid.

Molecular Properties

Compound Name11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
PubChem CID50923049
Molecular FormulaC15H27N2O2+
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name11-(3-methylimidazol-3-ium-1-yl)undecanoic acid
SMILESC[n+]1ccn(CCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C15H26N2O2/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19/h12-14H,2-11H2,1H3/p+1
InChIKeyPXXUYIITLQUNRR-UHFFFAOYSA-O
XLogP2.91
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
CID 175511803

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid?
The IUPAC name of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid (CID 50923049) is 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid.
What is the SMILES notation for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid?
The canonical SMILES for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid is C[n+]1ccn(CCCCCCCCCCC(=O)O)c1.
What is the InChIKey of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid?
The InChIKey is PXXUYIITLQUNRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N2O2/c1-16-12-13-17(14-16)11-9-7-5-3-2-4-6-8-10-15(18)19/h12-14H,2-11H2,1H3/p+1.
What are the key properties of 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid?
11-(3-methylimidazol-3-ium-1-yl)undecanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylimidazol-3-ium-1-yl)undecanoic acid is sourced from PubChem (CID 50923049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).