1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide

C20H15Br2NO — CID 118730819

IUPAC1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESBrc1ccc2oc(-c3cc[n+](Cc4ccccc4)cc3)cc2c1.[Br-]
InChIInChI=1S/C20H15BrNO.BrH/c21-18-6-7-19-17(12-18)13-20(23-19)16-8-10-22(11-9-16)14-15-4-2-1-3-5-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyWSFIEFIRSMWTGX-UHFFFAOYSA-M
MW445.15 g/mol
LogP2.20
Rot. Bonds3

About 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide

1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide (PubChem CID 118730819) has the molecular formula C20H15Br2NO and a molecular weight of 445.15 g/mol. Its IUPAC name is 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide
PubChem CID118730819
Molecular FormulaC20H15Br2NO
Molecular Weight445.15 g/mol
Exact Mass442.95
IUPAC Name1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESBrc1ccc2oc(-c3cc[n+](Cc4ccccc4)cc3)cc2c1.[Br-]
InChIInChI=1S/C20H15BrNO.BrH/c21-18-6-7-19-17(12-18)13-20(23-19)16-8-10-22(11-9-16)14-15-4-2-1-3-5-15;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyWSFIEFIRSMWTGX-UHFFFAOYSA-M
XLogP2.20
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.15
LogP ≤ 52.20
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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Related Compounds

4-(2-Benzofuranyl)pyridine
CID 65590
Inicarone
CID 65811
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
2-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-1-methylpyridin-1-ium iodide
CID 44567224
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730707
4-(1-Benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
CID 118730709
4-(1-Benzofuran-2-yl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
CID 118730815
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
4-(5-Bromo-1-benzofuran-2-yl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium bromide
CID 118730821
4-(5-Bromo-1-benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]pyridin-1-ium bromide
CID 118730823
4-(5-Bromo-1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
CID 118730825

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide?
The IUPAC name of 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide (CID 118730819) is 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide is Brc1ccc2oc(-c3cc[n+](Cc4ccccc4)cc3)cc2c1.[Br-].
What is the InChIKey of 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide?
The InChIKey is WSFIEFIRSMWTGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15BrNO.BrH/c21-18-6-7-19-17(12-18)13-20(23-19)16-8-10-22(11-9-16)14-15-4-2-1-3-5-15;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide?
1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide has a molecular weight of 445.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-bromo-1-benzofuran-2-yl)pyridin-1-ium bromide is sourced from PubChem (CID 118730819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).