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

C52H63FN4O2+2 — CID 11263137

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

4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 11263137) has the molecular formula C52H63FN4O2+2 and a molecular weight of 795.10 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 11263137
• Molecular Formula: C52H63FN4O2+2
• Molecular Weight: 795.10 g/mol
• Exact Mass: 794.49
• IUPAC Name: 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]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(Cc1cccc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](CC)C4)c1F)C[C@@H]2CC
• InChI: InChI=1S/C52H63FN4O2/c1-5-28-58-51(44-20-24-54-46-18-11-9-16-42(44)46)48-30-38-22-26-56(48,32-36(38)7-3)34-40-14-13-15-41(50(40)53)35-57-27-23-39(37(8-4)33-57)31-49(57)52(59-29-6-2)45-21-25-55-47-19-12-10-17-43(45)47/h5-6,9-21,24-25,36-39,48-49,51-52H,1-2,7-8,22-23,26-35H2,3-4H3/q+2/t36-,37-,38-,39-,48-,49-,51+,52+,56?,57?/m0/s1
• InChIKey: SOFNWCOBWBIHDU-IQGNFANKSA-N
• XLogP: 11.08
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.10
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 11263137) is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

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

The canonical SMILES for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]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(Cc1cccc(C[N+]34CC[C@@H](C[C@H]3[C@H](OCC=C)c3ccnc5ccccc35)[C@@H](CC)C4)c1F)C[C@@H]2CC.

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

The InChIKey is SOFNWCOBWBIHDU-IQGNFANKSA-N. The full InChI is InChI=1S/C52H63FN4O2/c1-5-28-58-51(44-20-24-54-46-18-11-9-16-42(44)46)48-30-38-22-26-56(48,32-36(38)7-3)34-40-14-13-15-41(50(40)53)35-57-27-23-39(37(8-4)33-57)31-49(57)52(59-29-6-2)45-21-25-55-47-19-12-10-17-43(45)47/h5-6,9-21,24-25,36-39,48-49,51-52H,1-2,7-8,22-23,26-35H2,3-4H3/q+2/t36-,37-,38-,39-,48-,49-,51+,52+,56?,57?/m0/s1.

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

4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 795.10 g/mol, XLogP of 11.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-[[3-[[(2S,4S,5R)-5-ethyl-2-[(R)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-2-fluorophenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 11263137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).