2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

C104H120N8O4+4 — CID 158108345

About 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 158108345) has the molecular formula C104H120N8O4+4 and a molecular weight of 1546.16 g/mol. Its IUPAC name is 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158108345
• Molecular Formula: C104H120N8O4+4
• Molecular Weight: 1546.16 g/mol
• Exact Mass: 1544.94
• IUPAC Name: 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: CCc1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(oc3nc(C4CCCC4)ccc32)c1-c1ccc(CC(C)C)c[n+]1C.Cc1ccc2c(oc3nc(C4CCCCC4)ccc32)c1-c1ccc(CC(C)C)c[n+]1C
• InChI: InChI=1S/C28H33N2O.C27H31N2O.C25H29N2O.C24H27N2O/c1-18(2)16-20-11-15-25(30(4)17-20)26-19(3)10-12-22-23-13-14-24(21-8-6-5-7-9-21)29-28(23)31-27(22)26;1-17(2)15-19-10-14-24(29(4)16-19)25-18(3)9-11-21-22-12-13-23(20-7-5-6-8-20)28-27(22)30-26(21)25;1-7-18-10-12-20-19-11-8-16(2)22(23(19)28-24(20)26-18)21-13-9-17(15-27(21)6)14-25(3,4)5;1-15-7-10-18-19-11-8-16(2)25-23(19)27-22(18)21(15)20-12-9-17(14-26(20)6)13-24(3,4)5/h10-15,17-18,21H,5-9,16H2,1-4H3;9-14,16-17,20H,5-8,15H2,1-4H3;8-13,15H,7,14H2,1-6H3;7-12,14H,13H2,1-6H3/q4*+1
• InChIKey: LFTRTLPNYZVSFZ-UHFFFAOYSA-N
• XLogP: 25.27
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1546.16
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 158108345) is 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is CCc1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1ccc2c(oc3nc(C4CCCC4)ccc32)c1-c1ccc(CC(C)C)c[n+]1C.Cc1ccc2c(oc3nc(C4CCCCC4)ccc32)c1-c1ccc(CC(C)C)c[n+]1C.

What is the InChIKey of 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is LFTRTLPNYZVSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O.C27H31N2O.C25H29N2O.C24H27N2O/c1-18(2)16-20-11-15-25(30(4)17-20)26-19(3)10-12-22-23-13-14-24(21-8-6-5-7-9-21)29-28(23)31-27(22)26;1-17(2)15-19-10-14-24(29(4)16-19)25-18(3)9-11-21-22-12-13-23(20-7-5-6-8-20)28-27(22)30-26(21)25;1-7-18-10-12-20-19-11-8-16(2)22(23(19)28-24(20)26-18)21-13-9-17(15-27(21)6)14-25(3,4)5;1-15-7-10-18-19-11-8-16(2)25-23(19)27-22(18)21(15)20-12-9-17(14-26(20)6)13-24(3,4)5/h10-15,17-18,21H,5-9,16H2,1-4H3;9-14,16-17,20H,5-8,15H2,1-4H3;8-13,15H,7,14H2,1-6H3;7-12,14H,13H2,1-6H3/q4*+1.

What are the key properties of 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?

2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1546.16 g/mol, XLogP of 25.27, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2-cyclopentyl-7-methyl-8-[1-methyl-5-(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158108345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).