1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium

C22H18NO2+ — CID 158153176

About 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium

1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium (PubChem CID 158153176) has the molecular formula C22H18NO2+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
• PubChem CID: 158153176
• Molecular Formula: C22H18NO2+
• Molecular Weight: 328.39 g/mol
• Exact Mass: 328.13
• IUPAC Name: 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1
• InChI: InChI=1S/C22H18NO2/c1-13-10-11-23(3)17(12-13)19-14(2)8-9-16-20-15-6-4-5-7-18(15)24-22(20)25-21(16)19/h4-12H,1-3H3/q+1
• InChIKey: JEVDSGPURVRQMA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 30.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	328.39
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium (CID 158153176) is 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2oc4ccccc4c23)c1.

What is the InChIKey of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?

The InChIKey is JEVDSGPURVRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO2/c1-13-10-11-23(3)17(12-13)19-14(2)8-9-16-20-15-6-4-5-7-18(15)24-22(20)25-21(16)19/h4-12H,1-3H3/q+1.

What are the key properties of 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?

1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium has a molecular weight of 328.39 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 158153176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).