2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

C26H31N2O+ — CID 167357555

About 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 167357555) has the molecular formula C26H31N2O+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 167357555
• Molecular Formula: C26H31N2O+
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.24
• IUPAC Name: 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)cc1C(C)C
• InChI: InChI=1S/C26H31N2O/c1-15(2)20-14-28(8)21(13-17(20)4)23-16(3)9-10-18-19-11-12-22(26(5,6)7)27-25(19)29-24(18)23/h9-15H,1-8H3/q+1
• InChIKey: HFOBHUBXUKNQME-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	6.51
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-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 167357555) is 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)[n+](C)cc1C(C)C.

What is the InChIKey of 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is HFOBHUBXUKNQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2O/c1-15(2)20-14-28(8)21(13-17(20)4)23-16(3)9-10-18-19-11-12-22(26(5,6)7)27-25(19)29-24(18)23/h9-15H,1-8H3/q+1.

What are the key properties of 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?

2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 387.55 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 167357555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).