8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C113H112F6N8O4+4 — CID 158808823

About 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158808823) has the molecular formula C113H112F6N8O4+4 and a molecular weight of 1760.18 g/mol. Its IUPAC name is 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 158808823
• Molecular Formula: C113H112F6N8O4+4
• Molecular Weight: 1760.18 g/mol
• Exact Mass: 1758.87
• IUPAC Name: 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: CCCc1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C)C)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C29H25F6N2O.C29H31N2O.C28H29N2O.C27H27N2O/c1-15-13-21-20-10-9-16(2)36-26(20)38-25(21)24(17(15)3)23-12-11-19-18(7-6-8-22(19)37(23)5)14-27(4,28(30,31)32)29(33,34)35;1-17-15-23-22-12-11-18(2)30-28(22)32-27(23)26(19(17)3)25-14-13-21-20(16-29(4,5)6)9-8-10-24(21)31(25)7;1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;1-6-8-19-9-7-10-23-20(19)13-14-24(29(23)5)25-18(4)16(2)15-22-21-12-11-17(3)28-27(21)30-26(22)25/h6-13H,14H2,1-5H3;8-15H,16H2,1-7H3;7-13,15-16H,14H2,1-6H3;7,9-15H,6,8H2,1-5H3/q4*+1
• InChIKey: WPTIXAIYIZONLI-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1760.18
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 158808823) is 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is CCCc1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C)C)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)c(C)cc12.

What is the InChIKey of 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is WPTIXAIYIZONLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N2O.C29H31N2O.C28H29N2O.C27H27N2O/c1-15-13-21-20-10-9-16(2)36-26(20)38-25(21)24(17(15)3)23-12-11-19-18(7-6-8-22(19)37(23)5)14-27(4,28(30,31)32)29(33,34)35;1-17-15-23-22-12-11-18(2)30-28(22)32-27(23)26(19(17)3)25-14-13-21-20(16-29(4,5)6)9-8-10-24(21)31(25)7;1-16(2)14-20-8-7-9-24-21(20)12-13-25(30(24)6)26-19(5)17(3)15-23-22-11-10-18(4)29-28(22)31-27(23)26;1-6-8-19-9-7-10-23-20(19)13-14-24(29(23)5)25-18(4)16(2)15-22-21-12-11-17(3)28-27(21)30-26(22)25/h6-13H,14H2,1-5H3;8-15H,16H2,1-7H3;7-13,15-16H,14H2,1-6H3;7,9-15H,6,8H2,1-5H3/q4*+1.

What are the key properties of 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1760.18 g/mol, XLogP of 28.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158808823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).