1-benzyl-3-bromo-5-methylpyridin-1-ium

C13H13BrN+ — CID 168995105

IUPAC1-benzyl-3-bromo-5-methylpyridin-1-ium
SMILESCc1cc(Br)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C13H13BrN/c1-11-7-13(14)10-15(8-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/q+1
InChIKeyONTYMFXIYGJNDX-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.09
Rot. Bonds2

About 1-benzyl-3-bromo-5-methylpyridin-1-ium

1-benzyl-3-bromo-5-methylpyridin-1-ium (PubChem CID 168995105) has the molecular formula C13H13BrN+ and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-benzyl-3-bromo-5-methylpyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-bromo-5-methylpyridin-1-ium
PubChem CID168995105
Molecular FormulaC13H13BrN+
Molecular Weight263.16 g/mol
Exact Mass262.02
IUPAC Name1-benzyl-3-bromo-5-methylpyridin-1-ium
SMILESCc1cc(Br)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C13H13BrN/c1-11-7-13(14)10-15(8-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/q+1
InChIKeyONTYMFXIYGJNDX-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'}

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Related Compounds

1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
1-benzylpyridin-1-ium;ethane
CID 90840399
1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
3-benzyl-5-methyl-1,3-thiazol-3-ium bromide
CID 14941907
1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
CID 23252068
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-benzylpyridin-1-ium;copper
CID 175162288
2-benzyl-3-bromoisoquinolin-2-ium
CID 139739368
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329
2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
2-benzyl-5-methylimidazo[1,5-a]pyridin-2-ium
CID 86042221

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-5-methylpyridin-1-ium?
The IUPAC name of 1-benzyl-3-bromo-5-methylpyridin-1-ium (CID 168995105) is 1-benzyl-3-bromo-5-methylpyridin-1-ium.
What is the SMILES notation for 1-benzyl-3-bromo-5-methylpyridin-1-ium?
The canonical SMILES for 1-benzyl-3-bromo-5-methylpyridin-1-ium is Cc1cc(Br)c[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-bromo-5-methylpyridin-1-ium?
The InChIKey is ONTYMFXIYGJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN/c1-11-7-13(14)10-15(8-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/q+1.
What are the key properties of 1-benzyl-3-bromo-5-methylpyridin-1-ium?
1-benzyl-3-bromo-5-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-3-bromo-5-methylpyridin-1-ium is sourced from PubChem (CID 168995105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).