4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide

C20H15Br2NO — CID 118730709

IUPAC4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H15BrNO.BrH/c21-18-7-5-15(6-8-18)14-22-11-9-16(10-12-22)20-13-17-3-1-2-4-19(17)23-20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeySMCWOZBZOXEZLS-UHFFFAOYSA-M
MW445.15 g/mol
LogP2.20
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide

4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730709) has the molecular formula C20H15Br2NO and a molecular weight of 445.15 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
PubChem CID118730709
Molecular FormulaC20H15Br2NO
Molecular Weight445.15 g/mol
Exact Mass442.95
IUPAC Name4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide
SMILESBrc1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIInChI=1S/C20H15BrNO.BrH/c21-18-7-5-15(6-8-18)14-22-11-9-16(10-12-22)20-13-17-3-1-2-4-19(17)23-20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeySMCWOZBZOXEZLS-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide (CID 118730709) is 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide is Brc1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-].
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide?
The InChIKey is SMCWOZBZOXEZLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15BrNO.BrH/c21-18-7-5-15(6-8-18)14-22-11-9-16(10-12-22)20-13-17-3-1-2-4-19(17)23-20;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide?
4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]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 4-(1-benzofuran-2-yl)-1-[(4-bromophenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).