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

C26H29N2O+ — CID 123814403

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

2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123814403) has the molecular formula C26H29N2O+ and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 123814403
• Molecular Formula: C26H29N2O+
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.23
• IUPAC Name: 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C4CCCCC4)ccc23)c1
• InChI: InChI=1S/C26H29N2O/c1-4-18-14-15-28(3)23(16-18)24-17(2)10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24/h10-16,19H,4-9H2,1-3H3/q+1
• InChIKey: HFCAKDLODBFFGA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	6.39
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-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 123814403) is 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C4CCCCC4)ccc23)c1.

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

The InChIKey is HFCAKDLODBFFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O/c1-4-18-14-15-28(3)23(16-18)24-17(2)10-11-20-21-12-13-22(19-8-6-5-7-9-19)27-26(21)29-25(20)24/h10-16,19H,4-9H2,1-3H3/q+1.

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

2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 385.53 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123814403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).