1-butyl-3-phenylimidazol-1-ium

C13H17N2+ — CID 12024882

IUPAC1-butyl-3-phenylimidazol-1-ium
SMILESCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C13H17N2/c1-2-3-9-14-10-11-15(12-14)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/q+1
InChIKeyICRZRSQKFJUNID-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.56
Rot. Bonds4

About 1-butyl-3-phenylimidazol-1-ium

1-butyl-3-phenylimidazol-1-ium (PubChem CID 12024882) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-butyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-phenylimidazol-1-ium
PubChem CID12024882
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-butyl-3-phenylimidazol-1-ium
SMILESCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C13H17N2/c1-2-3-9-14-10-11-15(12-14)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/q+1
InChIKeyICRZRSQKFJUNID-UHFFFAOYSA-N
XLogP2.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-butyl-3-phenylimidazol-1-ium (CID 12024882) is 1-butyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-butyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-butyl-3-phenylimidazol-1-ium is CCCC[n+]1ccn(-c2ccccc2)c1.
What is the InChIKey of 1-butyl-3-phenylimidazol-1-ium?
The InChIKey is ICRZRSQKFJUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-2-3-9-14-10-11-15(12-14)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/q+1.
What are the key properties of 1-butyl-3-phenylimidazol-1-ium?
1-butyl-3-phenylimidazol-1-ium has a molecular weight of 201.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 12024882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).