1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide

C49H56BrFN2O3 — CID 69492367

About 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide

1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide (PubChem CID 69492367) has the molecular formula C49H56BrFN2O3 and a molecular weight of 819.90 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide
• PubChem CID: 69492367
• Molecular Formula: C49H56BrFN2O3
• Molecular Weight: 819.90 g/mol
• Exact Mass: 818.35
• IUPAC Name: 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide
• SMILES: OC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-]
• InChI: InChI=1S/C29H33FNO2.C20H23NO.BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-21(15-12-19)16-13-19;/h1-14,32H,15-23H2;1-10,22H,11-16H2;1H/q+1;;/p-1
• InChIKey: MRNSPOJWHBLEBD-UHFFFAOYSA-M
• XLogP: 5.69
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide?

The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide (CID 69492367) is 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide is OC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-].

What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide?

The InChIKey is MRNSPOJWHBLEBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33FNO2.C20H23NO.BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-11-14-21(15-12-19)16-13-19;/h1-14,32H,15-23H2;1-10,22H,11-16H2;1H/q+1;;/p-1.

What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide?

1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide has a molecular weight of 819.90 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;[1-[2-[(4-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;bromide is sourced from PubChem (CID 69492367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).