8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C31H41N2O+ — CID 167507181

About 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 167507181) has the molecular formula C31H41N2O+ and a molecular weight of 457.68 g/mol. Its IUPAC name is 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 167507181
• Molecular Formula: C31H41N2O+
• Molecular Weight: 457.68 g/mol
• Exact Mass: 457.32
• IUPAC Name: 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: CCC(C)C(CC)[n+]1ccc(C(C)C(C)(C)C)cc1-c1c(C)ccc2c1oc1nc(C)ccc12
• InChI: InChI=1S/C31H41N2O/c1-10-19(3)26(11-2)33-17-16-23(22(6)31(7,8)9)18-27(33)28-20(4)12-14-24-25-15-13-21(5)32-30(25)34-29(24)28/h12-19,22,26H,10-11H2,1-9H3/q+1
• InChIKey: QNWQLXRGRIRZSU-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.68
LogP ≤ 5	8.70
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 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 167507181) is 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is CCC(C)C(CC)[n+]1ccc(C(C)C(C)(C)C)cc1-c1c(C)ccc2c1oc1nc(C)ccc12.

What is the InChIKey of 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is QNWQLXRGRIRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N2O/c1-10-19(3)26(11-2)33-17-16-23(22(6)31(7,8)9)18-27(33)28-20(4)12-14-24-25-15-13-21(5)32-30(25)34-29(24)28/h12-19,22,26H,10-11H2,1-9H3/q+1.

What are the key properties of 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 457.68 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(3,3-dimethylbutan-2-yl)-1-(4-methylhexan-3-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 167507181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).