2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

C41H41N4O+ — CID 140760469

About 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine

2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 140760469) has the molecular formula C41H41N4O+ and a molecular weight of 605.81 g/mol. Its IUPAC name is 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140760469
• Molecular Formula: C41H41N4O+
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.33
• IUPAC Name: 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(C(C)(C)c3cn(-c4c(C(C)C)c[n+](-c5ccccc5)cc4C(C)C)c(-c4ccccc4)n3)cccc12
• InChI: InChI=1S/C41H41N4O/c1-26(2)33-23-44(30-17-12-9-13-18-30)24-34(27(3)4)37(33)45-25-36(43-39(45)29-15-10-8-11-16-29)41(6,7)35-20-14-19-31-32-22-21-28(5)42-40(32)46-38(31)35/h8-27H,1-7H3/q+1
• InChIKey: QMOMLCRZFNYNTP-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 47.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 140760469) is 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(C(C)(C)c3cn(-c4c(C(C)C)c[n+](-c5ccccc5)cc4C(C)C)c(-c4ccccc4)n3)cccc12.

What is the InChIKey of 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is QMOMLCRZFNYNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N4O/c1-26(2)33-23-44(30-17-12-9-13-18-30)24-34(27(3)4)37(33)45-25-36(43-39(45)29-15-10-8-11-16-29)41(6,7)35-20-14-19-31-32-22-21-28(5)42-40(32)46-38(31)35/h8-27H,1-7H3/q+1.

What are the key properties of 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine?

2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 605.81 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140760469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).