4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

C35H33F4N2O+ — CID 177479793

About 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 177479793) has the molecular formula C35H33F4N2O+ and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 177479793
• Molecular Formula: C35H33F4N2O+
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1ccc(F)c(F)c1F)C[C@@H]2/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C35H33F4N2O/c1-2-19-42-35(29-15-17-40-31-6-4-3-5-28(29)31)32-20-24-16-18-41(32,22-26-11-14-30(37)34(39)33(26)38)21-25(24)10-7-23-8-12-27(36)13-9-23/h2-15,17,24-25,32,35H,1,16,18-22H2/q+1/b10-7+/t24-,25-,32-,35+,41-/m0/s1
• InChIKey: NOOFBSDESZMXAJ-RFUAGDFJSA-N
• XLogP: 8.17
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 177479793) is 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

What is the SMILES notation for 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1ccc(F)c(F)c1F)C[C@@H]2/C=C/c1ccc(F)cc1.

What is the InChIKey of 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The InChIKey is NOOFBSDESZMXAJ-RFUAGDFJSA-N. The full InChI is InChI=1S/C35H33F4N2O/c1-2-19-42-35(29-15-17-40-31-6-4-3-5-28(29)31)32-20-24-16-18-41(32,22-26-11-14-30(37)34(39)33(26)38)21-25(24)10-7-23-8-12-27(36)13-9-23/h2-15,17,24-25,32,35H,1,16,18-22H2/q+1/b10-7+/t24-,25-,32-,35+,41-/m0/s1.

What are the key properties of 4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

4-[(R)-[(1S,2S,4S,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 573.65 g/mol, XLogP of 8.17, 9 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,5S)-5-[(E)-2-(4-fluorophenyl)ethenyl]-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 177479793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).