(R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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

C46H56N4O2+2 — CID 57341809

About (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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

(R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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 (PubChem CID 57341809) has the molecular formula C46H56N4O2+2 and a molecular weight of 696.98 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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
• PubChem CID: 57341809
• Molecular Formula: C46H56N4O2+2
• Molecular Weight: 696.98 g/mol
• Exact Mass: 696.44
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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
• SMILES: CC[C@H]1C[N+]2(Cc3ccc(C[N+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccccc46)[C@@H](CC)C5)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C46H56N4O2/c1-3-33-29-49(23-19-35(33)25-43(49)45(51)39-17-21-47-41-11-7-5-9-37(39)41)27-31-13-15-32(16-14-31)28-50-24-20-36(34(4-2)30-50)26-44(50)46(52)40-18-22-48-42-12-8-6-10-38(40)42/h5-18,21-22,33-36,43-46,51-52H,3-4,19-20,23-30H2,1-2H3/q+2/t33-,34-,35-,36-,43-,44-,45+,46+,49?,50?/m0/s1
• InChIKey: HHQHBXACYXBWRC-UZMYTZHZSA-N
• XLogP: 8.52
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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 (CID 57341809) is (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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.

What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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 is CC[C@H]1C[N+]2(Cc3ccc(C[N+]45CC[C@@H](C[C@H]4[C@H](O)c4ccnc6ccccc46)[C@@H](CC)C5)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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?

The InChIKey is HHQHBXACYXBWRC-UZMYTZHZSA-N. The full InChI is InChI=1S/C46H56N4O2/c1-3-33-29-49(23-19-35(33)25-43(49)45(51)39-17-21-47-41-11-7-5-9-37(39)41)27-31-13-15-32(16-14-31)28-50-24-20-36(34(4-2)30-50)26-44(50)46(52)40-18-22-48-42-12-8-6-10-38(40)42/h5-18,21-22,33-36,43-46,51-52H,3-4,19-20,23-30H2,1-2H3/q+2/t33-,34-,35-,36-,43-,44-,45+,46+,49?,50?/m0/s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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?

(R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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 has a molecular weight of 696.98 g/mol, XLogP of 8.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethyl-1-[[4-[[(2S,4S,5R)-5-ethyl-2-[(R)-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 is sourced from PubChem (CID 57341809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).