1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide

C21H18BrNO2 — CID 118730829

IUPAC1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4ccccc4)cc3)oc12.[Br-]
InChIInChI=1S/C21H18NO2.BrH/c1-23-19-9-5-8-18-14-20(24-21(18)19)17-10-12-22(13-11-17)15-16-6-3-2-4-7-16;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyUNJSYFCUXGLUEY-UHFFFAOYSA-M
MW396.28 g/mol
LogP1.45
Rot. Bonds4

About 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide

1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide (PubChem CID 118730829) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
PubChem CID118730829
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4ccccc4)cc3)oc12.[Br-]
InChIInChI=1S/C21H18NO2.BrH/c1-23-19-9-5-8-18-14-20(24-21(18)19)17-10-12-22(13-11-17)15-16-6-3-2-4-7-16;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyUNJSYFCUXGLUEY-UHFFFAOYSA-M
XLogP1.45
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The IUPAC name of 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide (CID 118730829) is 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide is COc1cccc2cc(-c3cc[n+](Cc4ccccc4)cc3)oc12.[Br-].
What is the InChIKey of 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The InChIKey is UNJSYFCUXGLUEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NO2.BrH/c1-23-19-9-5-8-18-14-20(24-21(18)19)17-10-12-22(13-11-17)15-16-6-3-2-4-7-16;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide has a molecular weight of 396.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide is sourced from PubChem (CID 118730829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).