8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine

C34H36N3O+ — CID 140708275

About 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708275) has the molecular formula C34H36N3O+ and a molecular weight of 502.68 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708275
• Molecular Formula: C34H36N3O+
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.29
• IUPAC Name: 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(C)c2c(n1)oc1c(-c3n(-c4c(C(C)C)cccc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12
• InChI: InChI=1S/C34H36N3O/c1-19(2)24-12-11-13-25(20(3)4)31(24)37-28-15-10-9-14-27(28)36(8)34(37)30-21(5)16-17-26-29-22(6)18-23(7)35-33(29)38-32(26)30/h9-20H,1-8H3/q+1
• InChIKey: CELMRPIMZDSXKF-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	8.59
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 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine (CID 140708275) is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c2c(n1)oc1c(-c3n(-c4c(C(C)C)cccc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12.

What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CELMRPIMZDSXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N3O/c1-19(2)24-12-11-13-25(20(3)4)31(24)37-28-15-10-9-14-27(28)36(8)34(37)30-21(5)16-17-26-29-22(6)18-23(7)35-33(29)38-32(26)30/h9-20H,1-8H3/q+1.

What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine?

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 502.68 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4,7-trimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).