7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

C33H34N3O+ — CID 140708347

About 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine

7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708347) has the molecular formula C33H34N3O+ and a molecular weight of 488.66 g/mol. Its IUPAC name is 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708347
• Molecular Formula: C33H34N3O+
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.27
• IUPAC Name: 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(CC(C)C)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C33H34N3O/c1-20(2)19-23-16-18-26-25-17-15-22(5)30(31(25)37-32(26)34-23)33-35(6)28-13-9-10-14-29(28)36(33)27-12-8-7-11-24(27)21(3)4/h7-18,20-21H,19H2,1-6H3/q+1
• InChIKey: JGEXLDQLGBRNPM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine (CID 140708347) is 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(CC(C)C)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.

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

The InChIKey is JGEXLDQLGBRNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N3O/c1-20(2)19-23-16-18-26-25-17-15-22(5)30(31(25)37-32(26)34-23)33-35(6)28-13-9-10-14-29(28)36(33)27-12-8-7-11-24(27)21(3)4/h7-18,20-21H,19H2,1-6H3/q+1.

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

7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 488.66 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).