[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C29H34BrNO2 — CID 11691949

About [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11691949) has the molecular formula C29H34BrNO2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

• Compound Name: [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• PubChem CID: 11691949
• Molecular Formula: C29H34BrNO2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 507.18
• IUPAC Name: [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
• InChI: InChI=1S/C29H34NO2.BrH/c31-29(25-11-4-1-5-12-25,26-13-6-2-7-14-26)28-17-21-30(22-18-28,23-19-28)20-10-24-32-27-15-8-3-9-16-27;/h1-9,11-16,31H,10,17-24H2;1H/q+1;/p-1
• InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
• XLogP: 2.40
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The IUPAC name of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11691949) is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

What is the SMILES notation for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The canonical SMILES for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-].

What is the InChIKey of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The InChIKey is MVYUVZORWYSLPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34NO2.BrH/c31-29(25-11-4-1-5-12-25,26-13-6-2-7-14-26)28-17-21-30(22-18-28,23-19-28)20-10-24-32-27-15-8-3-9-16-27;/h1-9,11-16,31H,10,17-24H2;1H/q+1;/p-1.

What are the key properties of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 508.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11691949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).