4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide

C22H20BrNO — CID 118730817

IUPAC4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1cc(C)cc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-]
InChIInChI=1S/C22H20NO.BrH/c1-16-11-17(2)13-18(12-16)15-23-9-7-19(8-10-23)22-14-20-5-3-4-6-21(20)24-22;/h3-14H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyVNBZIVATRSEDRH-UHFFFAOYSA-M
MW394.31 g/mol
LogP2.06
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide

4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide (PubChem CID 118730817) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
PubChem CID118730817
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1cc(C)cc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-]
InChIInChI=1S/C22H20NO.BrH/c1-16-11-17(2)13-18(12-16)15-23-9-7-19(8-10-23)22-14-20-5-3-4-6-21(20)24-22;/h3-14H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyVNBZIVATRSEDRH-UHFFFAOYSA-M
XLogP2.06
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.06
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-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide (CID 118730817) is 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide is Cc1cc(C)cc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-].
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide?
The InChIKey is VNBZIVATRSEDRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20NO.BrH/c1-16-11-17(2)13-18(12-16)15-23-9-7-19(8-10-23)22-14-20-5-3-4-6-21(20)24-22;/h3-14H,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide?
4-(1-benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide has a molecular weight of 394.31 g/mol, XLogP of 2.06, 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-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 118730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).