1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium

C24H20BrN2+ — CID 102250681

IUPAC1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium
SMILESBrCc1cccc(C[n+]2ccccc2-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C24H20BrN2/c25-17-19-6-5-7-20(16-19)18-27-15-4-2-9-24(27)22-12-10-21(11-13-22)23-8-1-3-14-26-23/h1-16H,17-18H2/q+1
InChIKeyLRUCIBMEMHGIIQ-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.65
Rot. Bonds5

About 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium

1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium (PubChem CID 102250681) has the molecular formula C24H20BrN2+ and a molecular weight of 416.34 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium
PubChem CID102250681
Molecular FormulaC24H20BrN2+
Molecular Weight416.34 g/mol
Exact Mass415.08
IUPAC Name1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium
SMILESBrCc1cccc(C[n+]2ccccc2-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C24H20BrN2/c25-17-19-6-5-7-20(16-19)18-27-15-4-2-9-24(27)22-12-10-21(11-13-22)23-8-1-3-14-26-23/h1-16H,17-18H2/q+1
InChIKeyLRUCIBMEMHGIIQ-UHFFFAOYSA-N
XLogP5.65
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium?
The IUPAC name of 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium (CID 102250681) is 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium.
What is the SMILES notation for 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium?
The canonical SMILES for 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium is BrCc1cccc(C[n+]2ccccc2-c2ccc(-c3ccccn3)cc2)c1.
What is the InChIKey of 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium?
The InChIKey is LRUCIBMEMHGIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN2/c25-17-19-6-5-7-20(16-19)18-27-15-4-2-9-24(27)22-12-10-21(11-13-22)23-8-1-3-14-26-23/h1-16H,17-18H2/q+1.
What are the key properties of 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium?
1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium has a molecular weight of 416.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)phenyl]methyl]-2-(4-pyridin-2-ylphenyl)pyridin-1-ium is sourced from PubChem (CID 102250681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).