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

C27H27N2O+ — CID 158683158

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

2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158683158) has the molecular formula C27H27N2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158683158
• Molecular Formula: C27H27N2O+
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.21
• IUPAC Name: 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CCCc1ccc2c(-c3c(C)c(C)cc4c3oc3nc(C)ccc34)[n+](C)ccc2c1
• InChI: InChI=1S/C27H27N2O/c1-6-7-19-9-11-21-20(15-19)12-13-29(5)25(21)24-18(4)16(2)14-23-22-10-8-17(3)28-27(22)30-26(23)24/h8-15H,6-7H2,1-5H3/q+1
• InChIKey: CSTBOZQXSOTKDO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	6.50
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 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine (CID 158683158) is 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is CCCc1ccc2c(-c3c(C)c(C)cc4c3oc3nc(C)ccc34)[n+](C)ccc2c1.

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

The InChIKey is CSTBOZQXSOTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O/c1-6-7-19-9-11-21-20(15-19)12-13-29(5)25(21)24-18(4)16(2)14-23-22-10-8-17(3)28-27(22)30-26(23)24/h8-15H,6-7H2,1-5H3/q+1.

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

2,6,7-trimethyl-8-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 395.53 g/mol, XLogP of 6.50, 3 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-(2-methyl-6-propylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158683158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).