2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C24H21N2O+ — CID 140802292

About 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140802292) has the molecular formula C24H21N2O+ and a molecular weight of 353.45 g/mol. Its IUPAC name is 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140802292
• Molecular Formula: C24H21N2O+
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.16
• IUPAC Name: 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3ccc4ccccc4[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C24H21N2O/c1-14-13-19-18-11-9-15(2)25-24(18)27-23(19)22(16(14)3)21-12-10-17-7-5-6-8-20(17)26(21)4/h5-13H,1-4H3/q+1
• InChIKey: ZECHTJQLNZAJRW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 140802292) is 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc4ccccc4[n+]3C)c(C)c(C)cc12.

What is the InChIKey of 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is ZECHTJQLNZAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O/c1-14-13-19-18-11-9-15(2)25-24(18)27-23(19)22(16(14)3)21-12-10-17-7-5-6-8-20(17)26(21)4/h5-13H,1-4H3/q+1.

What are the key properties of 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 353.45 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140802292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).