4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

C34H34F3N2O+ — CID 101376615

About 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline

4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (PubChem CID 101376615) has the molecular formula C34H34F3N2O+ and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• PubChem CID: 101376615
• Molecular Formula: C34H34F3N2O+
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
• SMILES: C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C34H34F3N2O/c1-2-26-22-39(21-24-12-14-28(15-13-24)34(35,36)37)19-17-27(26)20-32(39)33(40-23-25-8-4-3-5-9-25)30-16-18-38-31-11-7-6-10-29(30)31/h2-16,18,26-27,32-33H,1,17,19-23H2/q+1/t26-,27-,32-,33+,39+/m0/s1
• InChIKey: HJVXVJGOAIEBLV-QEJKWZLYSA-N
• XLogP: 8.12
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
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 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline (CID 101376615) is 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is C=C[C@H]1C[N@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

The InChIKey is HJVXVJGOAIEBLV-QEJKWZLYSA-N. The full InChI is InChI=1S/C34H34F3N2O/c1-2-26-22-39(21-24-12-14-28(15-13-24)34(35,36)37)19-17-27(26)20-32(39)33(40-23-25-8-4-3-5-9-25)30-16-18-38-31-11-7-6-10-29(30)31/h2-16,18,26-27,32-33H,1,17,19-23H2/q+1/t26-,27-,32-,33+,39+/m0/s1.

What are the key properties of 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline?

4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline has a molecular weight of 543.65 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline is sourced from PubChem (CID 101376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).