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

C28H30BrF3N2O2 — CID 10864671

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

(R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide (PubChem CID 10864671) has the molecular formula C28H30BrF3N2O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
• PubChem CID: 10864671
• Molecular Formula: C28H30BrF3N2O2
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.14
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-]
• InChI: InChI=1S/C28H30F3N2O2.BrH/c1-3-19-17-33(16-18-4-6-21(7-5-18)28(29,30)31)13-11-20(19)14-26(33)27(34)23-10-12-32-25-9-8-22(35-2)15-24(23)25;/h3-10,12,15,19-20,26-27,34H,1,11,13-14,16-17H2,2H3;1H/q+1;/p-1/t19-,20-,26-,27+,33?;/m0./s1
• InChIKey: TXOTWKIVWVPOMY-VIRHOSHRSA-M
• XLogP: 2.91
• 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	563.46
LogP ≤ 5	2.91
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)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide (CID 10864671) is (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide.

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

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide is C=C[C@H]1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-].

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

The InChIKey is TXOTWKIVWVPOMY-VIRHOSHRSA-M. The full InChI is InChI=1S/C28H30F3N2O2.BrH/c1-3-19-17-33(16-18-4-6-21(7-5-18)28(29,30)31)13-11-20(19)14-26(33)27(34)23-10-12-32-25-9-8-22(35-2)15-24(23)25;/h3-10,12,15,19-20,26-27,34H,1,11,13-14,16-17H2,2H3;1H/q+1;/p-1/t19-,20-,26-,27+,33?;/m0./s1.

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

(R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide has a molecular weight of 563.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide is sourced from PubChem (CID 10864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).