4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide

C18H17BrN2 — CID 16682375

IUPAC4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide
SMILES[Br-].c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1
InChIInChI=1S/C18H17N2.BrH/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyPOGLNERNYLACKZ-UHFFFAOYSA-M
MW341.25 g/mol
LogP0.01
Rot. Bonds4

About 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide

4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide (PubChem CID 16682375) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide
PubChem CID16682375
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide
SMILES[Br-].c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1
InChIInChI=1S/C18H17N2.BrH/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18;/h1-13H,14-15H2;1H/q+1;/p-1
InChIKeyPOGLNERNYLACKZ-UHFFFAOYSA-M
XLogP0.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide?
The IUPAC name of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide (CID 16682375) is 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide.
What is the SMILES notation for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide?
The canonical SMILES for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide is [Br-].c1ccc(Cc2cc[n+](Cc3ccccn3)cc2)cc1.
What is the InChIKey of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide?
The InChIKey is POGLNERNYLACKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2.BrH/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18;/h1-13H,14-15H2;1H/q+1;/p-1.
What are the key properties of 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide?
4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide has a molecular weight of 341.25 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium bromide is sourced from PubChem (CID 16682375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).