1-benzyl-4-bromo-3-methylpyridin-1-ium

C13H13BrN+ — CID 156864284

IUPAC1-benzyl-4-bromo-3-methylpyridin-1-ium
SMILESCc1c[n+](Cc2ccccc2)ccc1Br
InChIInChI=1S/C13H13BrN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyNDRBBPBFTYDLAQ-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.09
Rot. Bonds2

About 1-benzyl-4-bromo-3-methylpyridin-1-ium

1-benzyl-4-bromo-3-methylpyridin-1-ium (PubChem CID 156864284) has the molecular formula C13H13BrN+ and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-benzyl-4-bromo-3-methylpyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-bromo-3-methylpyridin-1-ium
PubChem CID156864284
Molecular FormulaC13H13BrN+
Molecular Weight263.16 g/mol
Exact Mass262.02
IUPAC Name1-benzyl-4-bromo-3-methylpyridin-1-ium
SMILESCc1c[n+](Cc2ccccc2)ccc1Br
InChIInChI=1S/C13H13BrN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyNDRBBPBFTYDLAQ-UHFFFAOYSA-N
XLogP3.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-bromo-3-methylpyridin-1-ium 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

2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
2-benzylisoquinolin-2-ium bromide
CID 10968580
1-benzyl-3-bromo-5-methylpyridin-1-ium
CID 168995105
1-benzylpyridin-1-ium;ethane
CID 90840399
2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
CID 156699587
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
2-benzyl-5-bromo-8-nitroisoquinolin-2-ium bromide
CID 162422107
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
3-(1-benzylpyridin-1-ium-3-yl)propan-1-ol chloride
CID 24787457

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromo-3-methylpyridin-1-ium?
The IUPAC name of 1-benzyl-4-bromo-3-methylpyridin-1-ium (CID 156864284) is 1-benzyl-4-bromo-3-methylpyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-bromo-3-methylpyridin-1-ium?
The canonical SMILES for 1-benzyl-4-bromo-3-methylpyridin-1-ium is Cc1c[n+](Cc2ccccc2)ccc1Br.
What is the InChIKey of 1-benzyl-4-bromo-3-methylpyridin-1-ium?
The InChIKey is NDRBBPBFTYDLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN/c1-11-9-15(8-7-13(11)14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 1-benzyl-4-bromo-3-methylpyridin-1-ium?
1-benzyl-4-bromo-3-methylpyridin-1-ium has a molecular weight of 263.16 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-bromo-3-methylpyridin-1-ium is sourced from PubChem (CID 156864284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).