2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C27H31N2O+ — CID 123206430

About 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 123206430) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123206430
• Molecular Formula: C27H31N2O+
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.24
• IUPAC Name: 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(C4CCCCC4)ccc32)c1-c1cc(C(C)C)cc[n+]1C
• InChI: InChI=1S/C27H31N2O/c1-17(2)20-14-15-29(4)24(16-20)25-18(3)10-11-21-22-12-13-23(19-8-6-5-7-9-19)28-27(22)30-26(21)25/h10-17,19H,5-9H2,1-4H3/q+1
• InChIKey: GDPOYCCOVJMPRL-UHFFFAOYSA-N
• XLogP: 6.95
• 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	399.56
LogP ≤ 5	6.95
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-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 123206430) is 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C4CCCCC4)ccc32)c1-c1cc(C(C)C)cc[n+]1C.

What is the InChIKey of 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is GDPOYCCOVJMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O/c1-17(2)20-14-15-29(4)24(16-20)25-18(3)10-11-21-22-12-13-23(19-8-6-5-7-9-19)28-27(22)30-26(21)25/h10-17,19H,5-9H2,1-4H3/q+1.

What are the key properties of 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 399.56 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123206430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).