2-(3-butylimidazol-3-ium-1-yl)pyridine

C12H16N3+ — CID 12028834

IUPAC2-(3-butylimidazol-3-ium-1-yl)pyridine
SMILESCCCC[n+]1ccn(-c2ccccn2)c1
InChIInChI=1S/C12H16N3/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13-12/h4-7,9-11H,2-3,8H2,1H3/q+1
InChIKeyCEKTYZBGOQUQLE-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.96
Rot. Bonds4

About 2-(3-butylimidazol-3-ium-1-yl)pyridine

2-(3-butylimidazol-3-ium-1-yl)pyridine (PubChem CID 12028834) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)pyridine.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)pyridine
PubChem CID12028834
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)pyridine
SMILESCCCC[n+]1ccn(-c2ccccn2)c1
InChIInChI=1S/C12H16N3/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13-12/h4-7,9-11H,2-3,8H2,1H3/q+1
InChIKeyCEKTYZBGOQUQLE-UHFFFAOYSA-N
XLogP1.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
CID 158638414
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine
CID 11517435
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
CID 157444969
3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
CID 102320908
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)pyridine?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)pyridine (CID 12028834) is 2-(3-butylimidazol-3-ium-1-yl)pyridine.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)pyridine?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)pyridine is CCCC[n+]1ccn(-c2ccccn2)c1.
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)pyridine?
The InChIKey is CEKTYZBGOQUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3/c1-2-3-8-14-9-10-15(11-14)12-6-4-5-7-13-12/h4-7,9-11H,2-3,8H2,1H3/q+1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)pyridine?
2-(3-butylimidazol-3-ium-1-yl)pyridine has a molecular weight of 202.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)pyridine is sourced from PubChem (CID 12028834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).