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

C21H18BrNO — CID 118730705

IUPAC4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.[Br-]
InChIInChI=1S/C21H18NO.BrH/c1-16-6-2-3-8-19(16)15-22-12-10-17(11-13-22)21-14-18-7-4-5-9-20(18)23-21;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyHTEHFDKPKNJKPJ-UHFFFAOYSA-M
MW380.29 g/mol
LogP1.75
Rot. Bonds3

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

4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730705) has the molecular formula C21H18BrNO and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
PubChem CID118730705
Molecular FormulaC21H18BrNO
Molecular Weight380.29 g/mol
Exact Mass379.06
IUPAC Name4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.[Br-]
InChIInChI=1S/C21H18NO.BrH/c1-16-6-2-3-8-19(16)15-22-12-10-17(11-13-22)21-14-18-7-4-5-9-20(18)23-21;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyHTEHFDKPKNJKPJ-UHFFFAOYSA-M
XLogP1.75
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.75
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-[(2-methylphenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide (CID 118730705) is 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide is Cc1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.[Br-].
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide?
The InChIKey is HTEHFDKPKNJKPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NO.BrH/c1-16-6-2-3-8-19(16)15-22-12-10-17(11-13-22)21-14-18-7-4-5-9-20(18)23-21;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide?
4-(1-benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide has a molecular weight of 380.29 g/mol, XLogP of 1.75, 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-[(2-methylphenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).