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

C29H32F3N2O+ — CID 11365026

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

4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 11365026) has the molecular formula C29H32F3N2O+ and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 11365026
• Molecular Formula: C29H32F3N2O+
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.25
• IUPAC Name: 4-[(S)-[(2R,4S,5R)-5-ethyl-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]2CC
• InChI: InChI=1S/C29H32F3N2O/c1-3-15-35-29(23-11-13-33-25-8-6-5-7-22(23)25)26-16-20-12-14-34(26,17-19(20)4-2)18-21-9-10-24(30)28(32)27(21)31/h3,5-11,13,19-20,26,29H,1,4,12,14-18H2,2H3/q+1/t19-,20-,26+,29-,34?/m0/s1
• InChIKey: FHYMRKTXOAFUQZ-VAZVCLJNSA-N
• XLogP: 6.73
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	6.73
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-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 11365026) is 4-[(S)-[(2R,4S,5R)-5-ethyl-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-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The canonical SMILES for 4-[(S)-[(2R,4S,5R)-5-ethyl-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]2CC.

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

The InChIKey is FHYMRKTXOAFUQZ-VAZVCLJNSA-N. The full InChI is InChI=1S/C29H32F3N2O/c1-3-15-35-29(23-11-13-33-25-8-6-5-7-22(23)25)26-16-20-12-14-34(26,17-19(20)4-2)18-21-9-10-24(30)28(32)27(21)31/h3,5-11,13,19-20,26,29H,1,4,12,14-18H2,2H3/q+1/t19-,20-,26+,29-,34?/m0/s1.

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

4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 481.58 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[(2R,4S,5R)-5-ethyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 11365026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).