2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C109H110N8O4+4 — CID 163552298

About 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 163552298) has the molecular formula C109H110N8O4+4 and a molecular weight of 1596.13 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 163552298
• Molecular Formula: C109H110N8O4+4
• Molecular Weight: 1596.13 g/mol
• Exact Mass: 1594.86
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: CCCc1cccc2c1ccc(-c1c(C)ccc3c1oc1nc(C)ccc13)[n+]2C.Cc1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)c4ccccc4[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C)C)cccc4[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)ccc12
• InChI: InChI=1S/2C28H29N2O.C27H27N2O.C26H25N2O/c1-17-10-12-21-22-13-11-18(2)29-27(22)31-26(21)25(17)24-15-14-20-19(16-28(3,4)5)8-7-9-23(20)30(24)6;1-17-11-13-21-22-14-12-18(2)29-27(22)31-26(21)25(17)24-15-19(16-28(3,4)5)20-9-7-8-10-23(20)30(24)6;1-16(2)15-19-7-6-8-23-20(19)13-14-24(29(23)5)25-17(3)9-11-21-22-12-10-18(4)28-27(22)30-26(21)25;1-5-7-18-8-6-9-22-19(18)14-15-23(28(22)4)24-16(2)10-12-20-21-13-11-17(3)27-26(21)29-25(20)24/h2*7-15H,16H2,1-6H3;6-14,16H,15H2,1-5H3;6,8-15H,5,7H2,1-4H3/q4*+1
• InChIKey: BECHNKHGTURDCT-UHFFFAOYSA-N
• XLogP: 26.30
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1596.13
LogP ≤ 5	26.30
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 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 163552298) is 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is CCCc1cccc2c1ccc(-c1c(C)ccc3c1oc1nc(C)ccc13)[n+]2C.Cc1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)c4ccccc4[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C)C)cccc4[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)C)cccc4[n+]3C)c(C)ccc12.

What is the InChIKey of 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is BECHNKHGTURDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H29N2O.C27H27N2O.C26H25N2O/c1-17-10-12-21-22-13-11-18(2)29-27(22)31-26(21)25(17)24-15-14-20-19(16-28(3,4)5)8-7-9-23(20)30(24)6;1-17-11-13-21-22-14-12-18(2)29-27(22)31-26(21)25(17)24-15-19(16-28(3,4)5)20-9-7-8-10-23(20)30(24)6;1-16(2)15-19-7-6-8-23-20(19)13-14-24(29(23)5)25-17(3)9-11-21-22-12-10-18(4)28-27(22)30-26(21)25;1-5-7-18-8-6-9-22-19(18)14-15-23(28(22)4)24-16(2)10-12-20-21-13-11-17(3)27-26(21)29-25(20)24/h2*7-15H,16H2,1-6H3;6-14,16H,15H2,1-5H3;6,8-15H,5,7H2,1-4H3/q4*+1.

What are the key properties of 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1596.13 g/mol, XLogP of 26.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163552298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).