1-(1-butylpyridin-1-ium-4-yl)ethanone bromide

C11H16BrNO — CID 71696335

IUPAC1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
SMILESCCCC[n+]1ccc(C(C)=O)cc1.[Br-]
InChIInChI=1S/C11H16NO.BrH/c1-3-4-7-12-8-5-11(6-9-12)10(2)13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyQLTAGKJUQMTNKE-UHFFFAOYSA-M
MW258.16 g/mol
LogP-1.02
Rot. Bonds4

About 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide

1-(1-butylpyridin-1-ium-4-yl)ethanone bromide (PubChem CID 71696335) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide.

Molecular Properties

Compound Name1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
PubChem CID71696335
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
SMILESCCCC[n+]1ccc(C(C)=O)cc1.[Br-]
InChIInChI=1S/C11H16NO.BrH/c1-3-4-7-12-8-5-11(6-9-12)10(2)13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyQLTAGKJUQMTNKE-UHFFFAOYSA-M
XLogP-1.02
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 5-1.02
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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Related Compounds

1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
CID 129290458
1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
hexane;1-phenylethanone
CID 160797049
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
N-[1-(1-hexadecylpyridin-1-ium-4-yl)ethylidene]hydroxylamine
CID 137176364
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
1-butyl-4-chloropyridin-1-ium
CID 139697464
6-(1-octylpyridin-1-ium-4-carbonyl)oxyhexyl 1-octylpyridin-1-ium-4-carboxylate diiodide
CID 10795484

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide?
The IUPAC name of 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide (CID 71696335) is 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide.
What is the SMILES notation for 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide?
The canonical SMILES for 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide is CCCC[n+]1ccc(C(C)=O)cc1.[Br-].
What is the InChIKey of 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide?
The InChIKey is QLTAGKJUQMTNKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO.BrH/c1-3-4-7-12-8-5-11(6-9-12)10(2)13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide?
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide has a molecular weight of 258.16 g/mol, XLogP of -1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpyridin-1-ium-4-yl)ethanone bromide is sourced from PubChem (CID 71696335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).