1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide

C11H16BrN — CID 44887216

IUPAC1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide
SMILESCC(C)=C(C)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-10(2)11(3)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyIGILNVKZOLHUAY-UHFFFAOYSA-M
MW242.16 g/mol
LogP-0.67
Rot. Bonds2

About 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide

1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide (PubChem CID 44887216) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide
PubChem CID44887216
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide
SMILESCC(C)=C(C)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C11H16N.BrH/c1-10(2)11(3)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyIGILNVKZOLHUAY-UHFFFAOYSA-M
XLogP-0.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
bis(1-ethylpyridin-1-ium);bromide;chloride
CID 70621329
2-(1-pyridin-1-ium-1-ylpropan-2-ylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732563
3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
CID 15090841
aniline;2,3-dimethylbut-2-ene;ethane;1-ethylpyridin-1-ium
CID 123908407
(3E,4Z)-3-ethylidene-6-methyl-1-pyridin-1-ium-1-ylhepta-4,6-dien-2-one
CID 89340690
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
ethane;2-pyridin-1-ium-1-ylacetohydrazide
CID 158150768
tris(1-ethylpyridin-1-ium);trichloride
CID 175102745
1,1,1-trifluoro-3-pyridin-1-ium-1-ylpropan-2-one
CID 12753936
1-(2,3,4,5,6-pentafluorophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 24970534

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide?
The IUPAC name of 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide (CID 44887216) is 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide.
What is the SMILES notation for 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide?
The canonical SMILES for 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide is CC(C)=C(C)C[n+]1ccccc1.[Br-].
What is the InChIKey of 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide?
The InChIKey is IGILNVKZOLHUAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N.BrH/c1-10(2)11(3)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide?
1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide has a molecular weight of 242.16 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbut-2-enyl)pyridin-1-ium bromide is sourced from PubChem (CID 44887216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).