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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Related Compounds

Uccf-029
CID 3163532
4-(2-Benzofuranyl)pyridine
CID 65590
Inicarone
CID 65811
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
1-{[(E)-Pyridin-4-ylmethylimino]-methyl}-6,7,8,9-tetrahydro-dibenzofuran-2-ol
CID 916087
2-(Pyridin-4-yl)-4h-chromen-4-one
CID 242586
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Sodium 5-(3-pyridinylmethyl)-2-benzofurancarboxylate
CID 23663954
4-(5-(4-Chlorophenyl)-3-(4-fluorophenyl)furan-2-yl)pyridine
CID 44323871
4-[5-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-3-yl]pyridine
CID 45482767
4-(Benzofuran-5-yl)pyridine
CID 69909895

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).