8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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

C₁₁₅H₁₂₄F₆N₆O₂+4 — CID 158637912

About 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 158637912) has the molecular formula C₁₁₅H₁₂₄F₆N₆O₂+4 and a molecular weight of 1738.30 g/mol. Its IUPAC name is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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: 158637912
• Molecular Formula: C₁₁₅H₁₂₄F₆N₆O₂+4
• Molecular Weight: 1738.30 g/mol
• Exact Mass: 1736.98
• IUPAC Name: 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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: Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccccc1-c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)cc[n+]1C.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C)C(C)(C)C
• InChI: InChI=1S/C30H36N.C29H25F6N2O.C29H31N2O.C27H32N/c1-23-8-4-5-9-28(23)29-22-27(16-21-31(29)2)25-12-10-24(11-13-25)26-14-19-30(20-15-26)17-6-3-7-18-30;1-15-13-21-20-10-9-16(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;1-20-7-5-6-8-25(20)26-19-24(15-18-28(26)4)22-11-9-21(10-12-22)23-13-16-27(2,3)17-14-23/h4-5,8-13,16,21-22,26H,3,6-7,14-15,17-20H2,1-2H3;6-13H,14H2,1-5H3;8-15H,16H2,1-7H3;5-12,15,18-19,23H,13-14,16-17H2,1-4H3/q4*+1/i;;16D2
• InChIKey: BYFLKJABWAOVTK-KQXLVQCNSA-N
• XLogP: 29.96
• TPSA: 67.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1738.30
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 158637912) is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12.Cc1ccccc1-c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc[n+]1C.Cc1ccccc1-c1cc(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)cc[n+]1C.[2H]C([2H])(c1cccc2c1ccc(-c1c(C)c(C)cc3c1oc1nc(C)ccc13)[n+]2C)C(C)(C)C.

What is the InChIKey of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 BYFLKJABWAOVTK-KQXLVQCNSA-N. The full InChI is InChI=1S/C30H36N.C29H25F6N2O.C29H31N2O.C27H32N/c1-23-8-4-5-9-28(23)29-22-27(16-21-31(29)2)25-12-10-24(11-13-25)26-14-19-30(20-15-26)17-6-3-7-18-30;1-15-13-21-20-10-9-16(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;1-20-7-5-6-8-25(20)26-19-24(15-18-28(26)4)22-11-9-21(10-12-22)23-13-16-27(2,3)17-14-23/h4-5,8-13,16,21-22,26H,3,6-7,14-15,17-20H2,1-2H3;6-13H,14H2,1-5H3;8-15H,16H2,1-7H3;5-12,15,18-19,23H,13-14,16-17H2,1-4H3/q4*+1/i;;16D2;.

What are the key properties of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 1738.30 g/mol, XLogP of 29.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,6,7-trimethyl-[1]benzofuro[2,3-b]pyridine;4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium;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 158637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158637912 — identifiers, structure, computed properties (public domain)

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