7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C26H31N2O+ — CID 161317179

About 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161317179) has the molecular formula C26H31N2O+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161317179
• Molecular Formula: C26H31N2O+
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.24
• IUPAC Name: 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3ncccc32)c1-c1cc(CC(C)C)c(CC(C)C)c[n+]1C
• InChI: InChI=1S/C26H31N2O/c1-16(2)12-19-14-23(28(6)15-20(19)13-17(3)4)24-18(5)9-10-21-22-8-7-11-27-26(22)29-25(21)24/h7-11,14-17H,12-13H2,1-6H3/q+1
• InChIKey: IEZHVJWIQPWWJD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	6.18
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 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 161317179) is 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1cc(CC(C)C)c(CC(C)C)c[n+]1C.

What is the InChIKey of 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IEZHVJWIQPWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O/c1-16(2)12-19-14-23(28(6)15-20(19)13-17(3)4)24-18(5)9-10-21-22-8-7-11-27-26(22)29-25(21)24/h7-11,14-17H,12-13H2,1-6H3/q+1.

What are the key properties of 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 387.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161317179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).