(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C27H26F5N2O2+ — CID 118906865

About (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 118906865) has the molecular formula C27H26F5N2O2+ and a molecular weight of 505.51 g/mol. Its IUPAC name is (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 118906865
• Molecular Formula: C27H26F5N2O2+
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.19
• IUPAC Name: (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3c(F)c(F)c(F)c(F)c3F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C27H26F5N2O2/c1-3-14-12-34(13-19-22(28)24(30)26(32)25(31)23(19)29)9-7-15(14)10-21(34)27(35)17-6-8-33-20-5-4-16(36-2)11-18(17)20/h3-6,8,11,14-15,21,27,35H,1,7,9-10,12-13H2,2H3/q+1/t14-,15-,21-,27+,34-/m0/s1
• InChIKey: XXALOTDWKKSDOG-RSGLWNNMSA-N
• XLogP: 5.58
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 118906865) is (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N@+]2(Cc3c(F)c(F)c(F)c(F)c3F)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is XXALOTDWKKSDOG-RSGLWNNMSA-N. The full InChI is InChI=1S/C27H26F5N2O2/c1-3-14-12-34(13-19-22(28)24(30)26(32)25(31)23(19)29)9-7-15(14)10-21(34)27(35)17-6-8-33-20-5-4-16(36-2)11-18(17)20/h3-6,8,11,14-15,21,27,35H,1,7,9-10,12-13H2,2H3/q+1/t14-,15-,21-,27+,34-/m0/s1.

What are the key properties of (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

(R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 505.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 118906865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).