[1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C30H35F2N2O2+ — CID 123441171

About [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

[1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 123441171) has the molecular formula C30H35F2N2O2+ and a molecular weight of 493.62 g/mol. Its IUPAC name is [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 123441171
• Molecular Formula: C30H35F2N2O2+
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3c(F)c(C)c(C)c(C)c3F)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H35F2N2O2/c1-6-20-15-34(16-25-28(31)18(3)17(2)19(4)29(25)32)12-10-21(20)13-27(34)30(35)23-9-11-33-26-8-7-22(36-5)14-24(23)26/h6-9,11,14,20-21,27,30,35H,1,10,12-13,15-16H2,2-5H3/q+1
• InChIKey: KTTNAGVXSMHWMD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 123441171) is [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3c(F)c(C)c(C)c(C)c3F)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is KTTNAGVXSMHWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N2O2/c1-6-20-15-34(16-25-28(31)18(3)17(2)19(4)29(25)32)12-10-21(20)13-27(34)30(35)23-9-11-33-26-8-7-22(36-5)14-24(23)26/h6-9,11,14,20-21,27,30,35H,1,10,12-13,15-16H2,2-5H3/q+1.

What are the key properties of [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

[1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 493.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 123441171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).