2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C33H34N5O+ — CID 176787818

About 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 176787818) has the molecular formula C33H34N5O+ and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 176787818
• Molecular Formula: C33H34N5O+
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc2c(cc1-c1ccc3ccccc3[n+]1C)oc1nc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)ccc12
• InChI: InChI=1S/C33H34N5O/c1-19-17-23-21-14-15-24(28-35-30(32(2,3)4)37-31(36-28)33(5,6)7)34-29(21)39-27(23)18-22(19)26-16-13-20-11-9-10-12-25(20)38(26)8/h9-18H,1-8H3/q+1
• InChIKey: KILKPFDRLNBQAL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 176787818) is 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1ccc3ccccc3[n+]1C)oc1nc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)ccc12.

What is the InChIKey of 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is KILKPFDRLNBQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N5O/c1-19-17-23-21-14-15-24(28-35-30(32(2,3)4)37-31(36-28)33(5,6)7)34-29(21)39-27(23)18-22(19)26-16-13-20-11-9-10-12-25(20)38(26)8/h9-18H,1-8H3/q+1.

What are the key properties of 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 516.67 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176787818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).