8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

C25H29N2O+ — CID 140708097

About 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708097) has the molecular formula C25H29N2O+ and a molecular weight of 373.52 g/mol. Its IUPAC name is 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140708097
• Molecular Formula: C25H29N2O+
• Molecular Weight: 373.52 g/mol
• Exact Mass: 373.23
• IUPAC Name: 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)cc1C(C)C
• InChI: InChI=1S/C25H29N2O/c1-14(2)20-12-22(27(7)13-17(20)6)23-16(5)8-9-18-19-10-11-21(15(3)4)26-25(19)28-24(18)23/h8-15H,1-7H3/q+1
• InChIKey: CDCIEOVMBJYWLP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.52
LogP ≤ 5	6.34
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-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 140708097) is 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)cc1C(C)C.

What is the InChIKey of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is CDCIEOVMBJYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O/c1-14(2)20-12-22(27(7)13-17(20)6)23-16(5)8-9-18-19-10-11-21(15(3)4)26-25(19)28-24(18)23/h8-15H,1-7H3/q+1.

What are the key properties of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 373.52 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).