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

C28H30F3N2O2+ — CID 135084670

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

(R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 135084670) has the molecular formula C28H30F3N2O2+ and a molecular weight of 483.55 g/mol. Its IUPAC name is (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 135084670
• Molecular Formula: C28H30F3N2O2+
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.23
• IUPAC Name: (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3ccccc3C(F)(F)F)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H30F3N2O2/c1-3-18-16-33(17-20-6-4-5-7-24(20)28(29,30)31)13-11-19(18)14-26(33)27(34)22-10-12-32-25-9-8-21(35-2)15-23(22)25/h3-10,12,15,18-19,26-27,34H,1,11,13-14,16-17H2,2H3/q+1/t18?,19?,26?,27-,33?/m1/s1
• InChIKey: OVSCXYNALOKEKF-KQDBVGNHSA-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 (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 135084670) is (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3ccccc3C(F)(F)F)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is OVSCXYNALOKEKF-KQDBVGNHSA-N. The full InChI is InChI=1S/C28H30F3N2O2/c1-3-18-16-33(17-20-6-4-5-7-24(20)28(29,30)31)13-11-19(18)14-26(33)27(34)22-10-12-32-25-9-8-21(35-2)15-23(22)25/h3-10,12,15,18-19,26-27,34H,1,11,13-14,16-17H2,2H3/q+1/t18?,19?,26?,27-,33?/m1/s1.

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

(R)-[5-ethenyl-1-[[2-(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 (R)-[5-ethenyl-1-[[2-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 135084670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).