1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium

C20H17BrN+ — CID 3099035

IUPAC1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium
SMILESBrc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17BrN/c21-20-10-8-17(9-11-20)6-7-18-12-14-22(15-13-18)16-19-4-2-1-3-5-19/h1-15H,16H2/q+1
InChIKeyYBSBRTBEDGFWLK-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.96
Rot. Bonds4

About 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium

1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium (PubChem CID 3099035) has the molecular formula C20H17BrN+ and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium
PubChem CID3099035
Molecular FormulaC20H17BrN+
Molecular Weight351.27 g/mol
Exact Mass350.05
IUPAC Name1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium
SMILESBrc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17BrN/c21-20-10-8-17(9-11-20)6-7-18-12-14-22(15-13-18)16-19-4-2-1-3-5-19/h1-15H,16H2/q+1
InChIKeyYBSBRTBEDGFWLK-UHFFFAOYSA-N
XLogP4.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium (CID 3099035) is 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium is Brc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium?
The InChIKey is YBSBRTBEDGFWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN/c21-20-10-8-17(9-11-20)6-7-18-12-14-22(15-13-18)16-19-4-2-1-3-5-19/h1-15H,16H2/q+1.
What are the key properties of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium?
1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium has a molecular weight of 351.27 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 3099035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).