[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C28H30F3N2O2+ — CID 123692956

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

[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 123692956) has the molecular formula C28H30F3N2O2+ and a molecular weight of 483.55 g/mol. Its IUPAC name is [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 123692956
• Molecular Formula: C28H30F3N2O2+
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.23
• IUPAC Name: [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3cccc(C(F)(F)F)c3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H30F3N2O2/c1-3-19-17-33(16-18-5-4-6-21(13-18)28(29,30)31)12-10-20(19)14-26(33)27(34)23-9-11-32-25-8-7-22(35-2)15-24(23)25/h3-9,11,13,15,19-20,26-27,34H,1,10,12,14,16-17H2,2H3/q+1
• InChIKey: HAGPVDOEAXJFMA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.91
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 [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 123692956) is [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3cccc(C(F)(F)F)c3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is HAGPVDOEAXJFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N2O2/c1-3-19-17-33(16-18-5-4-6-21(13-18)28(29,30)31)12-10-20(19)14-26(33)27(34)23-9-11-32-25-8-7-22(35-2)15-24(23)25/h3-9,11,13,15,19-20,26-27,34H,1,10,12,14,16-17H2,2H3/q+1.

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

[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 483.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 123692956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).