6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid

C11H17N2O2+ — CID 91433500

IUPAC6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCC[C+]1N=CC=N1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-11(2,10(14)15)6-4-3-5-9-12-7-8-13-9/h7-8H,3-6H2,1-2H3/p+1
InChIKeyLIDPITIBDMNIQR-UHFFFAOYSA-O
MW209.27 g/mol
LogP2.30
Rot. Bonds6

About 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid

6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid (PubChem CID 91433500) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid
PubChem CID91433500
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCC[C+]1N=CC=N1)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-11(2,10(14)15)6-4-3-5-9-12-7-8-13-9/h7-8H,3-6H2,1-2H3/p+1
InChIKeyLIDPITIBDMNIQR-UHFFFAOYSA-O
XLogP2.30
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid?
The IUPAC name of 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid (CID 91433500) is 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid is CC(C)(CCCC[C+]1N=CC=N1)C(=O)O.
What is the InChIKey of 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid?
The InChIKey is LIDPITIBDMNIQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,10(14)15)6-4-3-5-9-12-7-8-13-9/h7-8H,3-6H2,1-2H3/p+1.
What are the key properties of 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid?
6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid has a molecular weight of 209.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-2-ylium-2-yl-2,2-dimethylhexanoic acid is sourced from PubChem (CID 91433500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).