2-butylimidazol-2-ylium

C7H11N2+ — CID 57047188

IUPAC2-butylimidazol-2-ylium
SMILESCCCC[C+]1N=CC=N1
InChIInChI=1S/C7H11N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3/q+1
InChIKeyZETZDCIVQMCHGZ-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.82
Rot. Bonds3

About 2-butylimidazol-2-ylium

2-butylimidazol-2-ylium (PubChem CID 57047188) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 2-butylimidazol-2-ylium.

Molecular Properties

Compound Name2-butylimidazol-2-ylium
PubChem CID57047188
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name2-butylimidazol-2-ylium
SMILESCCCC[C+]1N=CC=N1
InChIInChI=1S/C7H11N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3/q+1
InChIKeyZETZDCIVQMCHGZ-UHFFFAOYSA-N
XLogP1.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylimidazol-2-ylium?
The IUPAC name of 2-butylimidazol-2-ylium (CID 57047188) is 2-butylimidazol-2-ylium.
What is the SMILES notation for 2-butylimidazol-2-ylium?
The canonical SMILES for 2-butylimidazol-2-ylium is CCCC[C+]1N=CC=N1.
What is the InChIKey of 2-butylimidazol-2-ylium?
The InChIKey is ZETZDCIVQMCHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3/q+1.
What are the key properties of 2-butylimidazol-2-ylium?
2-butylimidazol-2-ylium has a molecular weight of 123.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylimidazol-2-ylium is sourced from PubChem (CID 57047188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).