(R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C26H28FN2O+ — CID 135085186

About (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 135085186) has the molecular formula C26H28FN2O+ and a molecular weight of 403.52 g/mol. Its IUPAC name is (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 135085186
• Molecular Formula: C26H28FN2O+
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.22
• IUPAC Name: (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=CC1C[N+]2(Cc3ccc(F)cc3)CCC1CC2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C26H28FN2O/c1-2-19-17-29(16-18-7-9-21(27)10-8-18)14-12-20(19)15-25(29)26(30)23-11-13-28-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,30H,1,12,14-17H2/q+1/t19?,20?,25?,26-,29?/m1/s1
• InChIKey: XEZQSWGAWHCCJP-QNSQCWDQSA-N
• XLogP: 5.02
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 135085186) is (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=CC1C[N+]2(Cc3ccc(F)cc3)CCC1CC2[C@H](O)c1ccnc2ccccc12.

What is the InChIKey of (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is XEZQSWGAWHCCJP-QNSQCWDQSA-N. The full InChI is InChI=1S/C26H28FN2O/c1-2-19-17-29(16-18-7-9-21(27)10-8-18)14-12-20(19)15-25(29)26(30)23-11-13-28-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,30H,1,12,14-17H2/q+1/t19?,20?,25?,26-,29?/m1/s1.

What are the key properties of (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 403.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[5-ethenyl-1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 135085186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).