4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol

C35H33F6N2O2+ — CID 102233248

About 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol

4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol (PubChem CID 102233248) has the molecular formula C35H33F6N2O2+ and a molecular weight of 627.65 g/mol. Its IUPAC name is 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
• PubChem CID: 102233248
• Molecular Formula: C35H33F6N2O2+
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.24
• IUPAC Name: 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C35H32F6N2O2/c1-2-24-20-43(19-23-14-26(34(36,37)38)17-27(15-23)35(39,40)41)13-11-25(24)16-32(43)33(45-21-22-6-4-3-5-7-22)29-10-12-42-31-9-8-28(44)18-30(29)31/h2-10,12,14-15,17-18,24-25,32-33H,1,11,13,16,19-21H2/p+1/t24-,25-,32-,33+,43+/m0/s1
• InChIKey: BJEOWROEHRYTLD-VJGAVOSNSA-O
• XLogP: 8.85
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	8.85
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 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?

The IUPAC name of 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol (CID 102233248) is 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol.

What is the SMILES notation for 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?

The canonical SMILES for 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol is C=C[C@H]1C[N@+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](OCc1ccccc1)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?

The InChIKey is BJEOWROEHRYTLD-VJGAVOSNSA-O. The full InChI is InChI=1S/C35H32F6N2O2/c1-2-24-20-43(19-23-14-26(34(36,37)38)17-27(15-23)35(39,40)41)13-11-25(24)16-32(43)33(45-21-22-6-4-3-5-7-22)29-10-12-42-31-9-8-28(44)18-30(29)31/h2-10,12,14-15,17-18,24-25,32-33H,1,11,13,16,19-21H2/p+1/t24-,25-,32-,33+,43+/m0/s1.

What are the key properties of 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?

4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol has a molecular weight of 627.65 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol is sourced from PubChem (CID 102233248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).