2-bromo-1-butylpyridin-1-ium

C9H13BrN+ — CID 139697459

IUPAC2-bromo-1-butylpyridin-1-ium
SMILESCCCC[n+]1ccccc1Br
InChIInChI=1S/C9H13BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8H,2-3,7H2,1H3/q+1
InChIKeyADJYWTIFBDPTQH-UHFFFAOYSA-N
MW215.11 g/mol
LogP2.54
Rot. Bonds3

About 2-bromo-1-butylpyridin-1-ium

2-bromo-1-butylpyridin-1-ium (PubChem CID 139697459) has the molecular formula C9H13BrN+ and a molecular weight of 215.11 g/mol. Its IUPAC name is 2-bromo-1-butylpyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-butylpyridin-1-ium
PubChem CID139697459
Molecular FormulaC9H13BrN+
Molecular Weight215.11 g/mol
Exact Mass214.02
IUPAC Name2-bromo-1-butylpyridin-1-ium
SMILESCCCC[n+]1ccccc1Br
InChIInChI=1S/C9H13BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8H,2-3,7H2,1H3/q+1
InChIKeyADJYWTIFBDPTQH-UHFFFAOYSA-N
XLogP2.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.11
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-octadecylpyridin-1-ium
CID 159905409
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
1-butyl-2-chloropyridin-1-ium
CID 139697433
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920
1-butyl-2-hexylpyridin-1-ium
CID 69233068
1-butyl-2-ethylpyridin-1-ium cyanide
CID 171571156
1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
1-hexylpyridin-1-ium-2-amine
CID 12924167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-butylpyridin-1-ium?
The IUPAC name of 2-bromo-1-butylpyridin-1-ium (CID 139697459) is 2-bromo-1-butylpyridin-1-ium.
What is the SMILES notation for 2-bromo-1-butylpyridin-1-ium?
The canonical SMILES for 2-bromo-1-butylpyridin-1-ium is CCCC[n+]1ccccc1Br.
What is the InChIKey of 2-bromo-1-butylpyridin-1-ium?
The InChIKey is ADJYWTIFBDPTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN/c1-2-3-7-11-8-5-4-6-9(11)10/h4-6,8H,2-3,7H2,1H3/q+1.
What are the key properties of 2-bromo-1-butylpyridin-1-ium?
2-bromo-1-butylpyridin-1-ium has a molecular weight of 215.11 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-butylpyridin-1-ium is sourced from PubChem (CID 139697459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).