4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline

C59H63N6O4+ — CID 11018485

About 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline

4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline (PubChem CID 11018485) has the molecular formula C59H63N6O4+ and a molecular weight of 920.19 g/mol. Its IUPAC name is 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline
• PubChem CID: 11018485
• Molecular Formula: C59H63N6O4+
• Molecular Weight: 920.19 g/mol
• Exact Mass: 919.49
• IUPAC Name: 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CC[N+]2(Cc2c4ccccc4cc4ccccc24)C[C@@H]3CC)nn1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C59H63N6O4/c1-5-37-34-64-27-23-39(37)30-54(64)58(47-21-25-60-52-17-15-43(66-3)32-49(47)52)68-56-19-20-57(63-62-56)69-59(48-22-26-61-53-18-16-44(67-4)33-50(48)53)55-31-40-24-28-65(55,35-38(40)6-2)36-51-45-13-9-7-11-41(45)29-42-12-8-10-14-46(42)51/h7-22,25-26,29,32-33,37-40,54-55,58-59H,5-6,23-24,27-28,30-31,34-36H2,1-4H3/q+1/t37-,38-,39-,40-,54-,55-,58-,59-,65?/m0/s1
• InChIKey: AEXHTUMNFCJMPR-UDCNNGOYSA-N
• XLogP: 12.09
• TPSA: 91.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.19
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline (CID 11018485) is 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1ccc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CC[N+]2(Cc2c4ccccc4cc4ccccc24)C[C@@H]3CC)nn1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline?

The InChIKey is AEXHTUMNFCJMPR-UDCNNGOYSA-N. The full InChI is InChI=1S/C59H63N6O4/c1-5-37-34-64-27-23-39(37)30-54(64)58(47-21-25-60-52-17-15-43(66-3)32-49(47)52)68-56-19-20-57(63-62-56)69-59(48-22-26-61-53-18-16-44(67-4)33-50(48)53)55-31-40-24-28-65(55,35-38(40)6-2)36-51-45-13-9-7-11-41(45)29-42-12-8-10-14-46(42)51/h7-22,25-26,29,32-33,37-40,54-55,58-59H,5-6,23-24,27-28,30-31,34-36H2,1-4H3/q+1/t37-,38-,39-,40-,54-,55-,58-,59-,65?/m0/s1.

What are the key properties of 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline?

4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline has a molecular weight of 920.19 g/mol, XLogP of 12.09, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]pyridazin-3-yl]oxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 11018485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).