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

C20H17BrClN — CID 54586792

IUPAC1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride
SMILESBrc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H17BrN.ClH/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;1H/q+1;/p-1
InChIKeyLXYYJSAVQULDAH-UHFFFAOYSA-M
MW386.72 g/mol
LogP1.96
Rot. Bonds4

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

1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride (PubChem CID 54586792) has the molecular formula C20H17BrClN and a molecular weight of 386.72 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride
PubChem CID54586792
Molecular FormulaC20H17BrClN
Molecular Weight386.72 g/mol
Exact Mass385.02
IUPAC Name1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride
SMILESBrc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H17BrN.ClH/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;1H/q+1;/p-1
InChIKeyLXYYJSAVQULDAH-UHFFFAOYSA-M
XLogP1.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 51.96
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 chloride?
The IUPAC name of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride (CID 54586792) is 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride.
What is the SMILES notation for 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride?
The canonical SMILES for 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride is Brc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1.[Cl-].
What is the InChIKey of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride?
The InChIKey is LXYYJSAVQULDAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17BrN.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride?
1-benzyl-4-[2-(4-bromophenyl)ethenyl]pyridin-1-ium chloride has a molecular weight of 386.72 g/mol, XLogP of 1.96, 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 chloride is sourced from PubChem (CID 54586792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).