1-benzyl-3-(4-bromophenyl)pyrazin-1-ium

C17H14BrN2+ — CID 139737504

IUPAC1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
SMILESBrc1ccc(-c2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C17H14BrN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-11,13H,12H2/q+1
InChIKeyFFHAJGPMQYRDSZ-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.85
Rot. Bonds3

About 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium

1-benzyl-3-(4-bromophenyl)pyrazin-1-ium (PubChem CID 139737504) has the molecular formula C17H14BrN2+ and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
PubChem CID139737504
Molecular FormulaC17H14BrN2+
Molecular Weight326.22 g/mol
Exact Mass325.03
IUPAC Name1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
SMILESBrc1ccc(-c2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C17H14BrN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-11,13H,12H2/q+1
InChIKeyFFHAJGPMQYRDSZ-UHFFFAOYSA-N
XLogP3.85
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.85
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 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium (CID 139737504) is 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium is Brc1ccc(-c2c[n+](Cc3ccccc3)ccn2)cc1.
What is the InChIKey of 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium?
The InChIKey is FFHAJGPMQYRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-11,13H,12H2/q+1.
What are the key properties of 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium?
1-benzyl-3-(4-bromophenyl)pyrazin-1-ium has a molecular weight of 326.22 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromophenyl)pyrazin-1-ium is sourced from PubChem (CID 139737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).