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

IUPAC1-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
SMILESOC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-]
InChIInChI=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
InChIKeyMRNSPOJWHBLEBD-UHFFFAOYSA-M
MW819.90 g/mol
LogP5.69
Rot. Bonds11

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 Name1-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 CID69492367
Molecular FormulaC49H56BrFN2O3
Molecular Weight819.90 g/mol
Exact Mass818.35
IUPAC Name1-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
SMILESOC(c1ccccc1)(c1ccccc1)C12CCN(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2.[Br-]
InChIInChI=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
InChIKeyMRNSPOJWHBLEBD-UHFFFAOYSA-M
XLogP5.69
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.90
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).