(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide

C46H52Br2N4O2 — CID 25129576

About (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide

(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide (PubChem CID 25129576) has the molecular formula C46H52Br2N4O2 and a molecular weight of 852.76 g/mol. Its IUPAC name is (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide.

Molecular Properties

• Compound Name: (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide
• PubChem CID: 25129576
• Molecular Formula: C46H52Br2N4O2
• Molecular Weight: 852.76 g/mol
• Exact Mass: 850.25
• IUPAC Name: (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide
• SMILES: C=CC1C[N+]2(Cc3cccc(C[N+]45CCC(CC4[C@@H](O)c4ccnc6ccccc46)C(C=C)C5)c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C46H52N4O2.2BrH/c1-3-33-29-49(22-18-35(33)25-43(49)45(51)39-16-20-47-41-14-7-5-12-37(39)41)27-31-10-9-11-32(24-31)28-50-23-19-36(34(4-2)30-50)26-44(50)46(52)40-17-21-48-42-15-8-6-13-38(40)42;;/h3-17,20-21,24,33-36,43-46,51-52H,1-2,18-19,22-23,25-30H2;2*1H/q+2;;/p-2/t33?,34?,35?,36?,43?,44?,45-,46-,49?,50?;;/m0../s1
• InChIKey: MMRDCPWCZCXEPN-LLIGIOBZSA-L
• XLogP: 2.08
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	852.76
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
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 (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide?

The IUPAC name of (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide (CID 25129576) is (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide.

What is the SMILES notation for (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide?

The canonical SMILES for (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide is C=CC1C[N+]2(Cc3cccc(C[N+]45CCC(CC4[C@@H](O)c4ccnc6ccccc46)C(C=C)C5)c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.[Br-].[Br-].

What is the InChIKey of (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide?

The InChIKey is MMRDCPWCZCXEPN-LLIGIOBZSA-L. The full InChI is InChI=1S/C46H52N4O2.2BrH/c1-3-33-29-49(22-18-35(33)25-43(49)45(51)39-16-20-47-41-14-7-5-12-37(39)41)27-31-10-9-11-32(24-31)28-50-23-19-36(34(4-2)30-50)26-44(50)46(52)40-17-21-48-42-15-8-6-13-38(40)42;;/h3-17,20-21,24,33-36,43-46,51-52H,1-2,18-19,22-23,25-30H2;2*1H/q+2;;/p-2/t33?,34?,35?,36?,43?,44?,45-,46-,49?,50?;;/m0../s1.

What are the key properties of (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide?

(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide has a molecular weight of 852.76 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol dibromide is sourced from PubChem (CID 25129576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).