1-butyl-2,6-dimethylpyridin-1-ium bromide

C11H18BrN — CID 57350079

IUPAC1-butyl-2,6-dimethylpyridin-1-ium bromide
SMILESCCCC[n+]1c(C)cccc1C.[Br-]
InChIInChI=1S/C11H18N.BrH/c1-4-5-9-12-10(2)7-6-8-11(12)3;/h6-8H,4-5,9H2,1-3H3;1H/q+1;/p-1
InChIKeyQSCHPZVHJBCMSH-UHFFFAOYSA-M
MW244.18 g/mol
LogP-0.60
Rot. Bonds3

About 1-butyl-2,6-dimethylpyridin-1-ium bromide

1-butyl-2,6-dimethylpyridin-1-ium bromide (PubChem CID 57350079) has the molecular formula C11H18BrN and a molecular weight of 244.18 g/mol. Its IUPAC name is 1-butyl-2,6-dimethylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-2,6-dimethylpyridin-1-ium bromide
PubChem CID57350079
Molecular FormulaC11H18BrN
Molecular Weight244.18 g/mol
Exact Mass243.06
IUPAC Name1-butyl-2,6-dimethylpyridin-1-ium bromide
SMILESCCCC[n+]1c(C)cccc1C.[Br-]
InChIInChI=1S/C11H18N.BrH/c1-4-5-9-12-10(2)7-6-8-11(12)3;/h6-8H,4-5,9H2,1-3H3;1H/q+1;/p-1
InChIKeyQSCHPZVHJBCMSH-UHFFFAOYSA-M
XLogP-0.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-0.60
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-ethyl-6-methylpyridin-1-ium
CID 23065774
2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
CID 155679035
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
hexane;1,2,3-trimethylbenzene
CID 159405289
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
CID 160843183
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dimethylpyridin-1-ium bromide?
The IUPAC name of 1-butyl-2,6-dimethylpyridin-1-ium bromide (CID 57350079) is 1-butyl-2,6-dimethylpyridin-1-ium bromide.
What is the SMILES notation for 1-butyl-2,6-dimethylpyridin-1-ium bromide?
The canonical SMILES for 1-butyl-2,6-dimethylpyridin-1-ium bromide is CCCC[n+]1c(C)cccc1C.[Br-].
What is the InChIKey of 1-butyl-2,6-dimethylpyridin-1-ium bromide?
The InChIKey is QSCHPZVHJBCMSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N.BrH/c1-4-5-9-12-10(2)7-6-8-11(12)3;/h6-8H,4-5,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2,6-dimethylpyridin-1-ium bromide?
1-butyl-2,6-dimethylpyridin-1-ium bromide has a molecular weight of 244.18 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dimethylpyridin-1-ium bromide is sourced from PubChem (CID 57350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).