[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide

C54H58Br3FN2O2 — CID 158254718

About [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide

[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide (PubChem CID 158254718) has the molecular formula C54H58Br3FN2O2 and a molecular weight of 1025.78 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide.

Molecular Properties

• Compound Name: [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
• PubChem CID: 158254718
• Molecular Formula: C54H58Br3FN2O2
• Molecular Weight: 1025.78 g/mol
• Exact Mass: 1022.20
• IUPAC Name: [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
• SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(Br)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(F)cc3)(CC1)CC2.[Br-].[Br-]
• InChI: InChI=1S/C27H29BrNO.C27H29FNO.2BrH/c2*28-25-13-11-22(12-14-25)21-29-18-15-26(16-19-29,17-20-29)27(30,23-7-3-1-4-8-23)24-9-5-2-6-10-24;;/h2*1-14,30H,15-21H2;2*1H/q2*+1;;/p-2
• InChIKey: RXXZTCZAXZYRDU-UHFFFAOYSA-L
• XLogP: 5.16
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?

The IUPAC name of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide (CID 158254718) is [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide.

What is the SMILES notation for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?

The canonical SMILES for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(Br)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(F)cc3)(CC1)CC2.[Br-].[Br-].

What is the InChIKey of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?

The InChIKey is RXXZTCZAXZYRDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29BrNO.C27H29FNO.2BrH/c2*28-25-13-11-22(12-14-25)21-29-18-15-26(16-19-29,17-20-29)27(30,23-7-3-1-4-8-23)24-9-5-2-6-10-24;;/h2*1-14,30H,15-21H2;2*1H/q2*+1;;/p-2.

What are the key properties of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide?

[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide has a molecular weight of 1025.78 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide is sourced from PubChem (CID 158254718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).