1-butyl-2-ethenylpyridin-1-ium bromide

C11H16BrN — CID 23440086

IUPAC1-butyl-2-ethenylpyridin-1-ium bromide
SMILESC=Cc1cccc[n+]1CCCC.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1
InChIKeySAFXKSASAAHBEG-UHFFFAOYSA-M
MW242.16 g/mol
LogP-0.58
Rot. Bonds4

About 1-butyl-2-ethenylpyridin-1-ium bromide

1-butyl-2-ethenylpyridin-1-ium bromide (PubChem CID 23440086) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 1-butyl-2-ethenylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-2-ethenylpyridin-1-ium bromide
PubChem CID23440086
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name1-butyl-2-ethenylpyridin-1-ium bromide
SMILESC=Cc1cccc[n+]1CCCC.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1
InChIKeySAFXKSASAAHBEG-UHFFFAOYSA-M
XLogP-0.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
CID 58100795
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-bromo-1-butylpyridin-1-ium
CID 139697459
2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
CID 67067148
1-butyl-2-chloropyridin-1-ium
CID 139697433
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
1-butyl-2-ethenyl-5-ethylpyridin-1-ium iodide
CID 22770207

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethenylpyridin-1-ium bromide?
The IUPAC name of 1-butyl-2-ethenylpyridin-1-ium bromide (CID 23440086) is 1-butyl-2-ethenylpyridin-1-ium bromide.
What is the SMILES notation for 1-butyl-2-ethenylpyridin-1-ium bromide?
The canonical SMILES for 1-butyl-2-ethenylpyridin-1-ium bromide is C=Cc1cccc[n+]1CCCC.[Br-].
What is the InChIKey of 1-butyl-2-ethenylpyridin-1-ium bromide?
The InChIKey is SAFXKSASAAHBEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.BrH/c1-3-5-9-12-10-7-6-8-11(12)4-2;/h4,6-8,10H,2-3,5,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2-ethenylpyridin-1-ium bromide?
1-butyl-2-ethenylpyridin-1-ium bromide has a molecular weight of 242.16 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenylpyridin-1-ium bromide is sourced from PubChem (CID 23440086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).