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

C52H64N4O2+2 — CID 134834412

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

4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 134834412) has the molecular formula C52H64N4O2+2 and a molecular weight of 777.11 g/mol. Its IUPAC name is 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 134834412
• Molecular Formula: C52H64N4O2+2
• Molecular Weight: 777.11 g/mol
• Exact Mass: 776.50
• IUPAC Name: 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1cccc(C[N+]34CC[C@H](C[C@@H]3[C@@H](OCC=C)c3ccnc5ccccc35)C(CC)C4)c1)C[C@@H]2CC
• InChI: InChI=1S/C52H64N4O2/c1-5-28-57-51(45-20-24-53-47-18-11-9-16-43(45)47)49-31-41-22-26-55(49,35-39(41)7-3)33-37-14-13-15-38(30-37)34-56-27-23-42(40(8-4)36-56)32-50(56)52(58-29-6-2)46-21-25-54-48-19-12-10-17-44(46)48/h5-6,9-21,24-25,30,39-42,49-52H,1-2,7-8,22-23,26-29,31-36H2,3-4H3/q+2/t39-,40?,41?,42+,49?,50+,51-,52-,55?,56?/m0/s1
• InChIKey: AACOMVXSSSDPNB-ODDXJHJZSA-N
• XLogP: 10.94
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.11
LogP ≤ 5	10.94
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-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 134834412) is 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

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

The canonical SMILES for 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@@H](c1ccnc2ccccc12)C1CC2CC[N+]1(Cc1cccc(C[N+]34CC[C@H](C[C@@H]3[C@@H](OCC=C)c3ccnc5ccccc35)C(CC)C4)c1)C[C@@H]2CC.

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

The InChIKey is AACOMVXSSSDPNB-ODDXJHJZSA-N. The full InChI is InChI=1S/C52H64N4O2/c1-5-28-57-51(45-20-24-53-47-18-11-9-16-43(45)47)49-31-41-22-26-55(49,35-39(41)7-3)33-37-14-13-15-38(30-37)34-56-27-23-42(40(8-4)36-56)32-50(56)52(58-29-6-2)46-21-25-54-48-19-12-10-17-44(46)48/h5-6,9-21,24-25,30,39-42,49-52H,1-2,7-8,22-23,26-29,31-36H2,3-4H3/q+2/t39-,40?,41?,42+,49?,50+,51-,52-,55?,56?/m0/s1.

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

4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 777.11 g/mol, XLogP of 10.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[(2R,4R)-5-ethyl-1-[[3-[[(5R)-5-ethyl-2-[(S)-prop-2-enoxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 134834412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).