[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C33H42BrNO2 — CID 11606546

About [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11606546) has the molecular formula C33H42BrNO2 and a molecular weight of 564.61 g/mol. Its IUPAC name is [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

• Compound Name: [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• PubChem CID: 11606546
• Molecular Formula: C33H42BrNO2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 563.24
• IUPAC Name: [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
• SMILES: CC(C)(C)c1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
• InChI: InChI=1S/C33H42NO2.BrH/c1-31(2,3)28-16-14-27(15-17-28)26-36-25-24-34-21-18-32(19-22-34,20-23-34)33(35,29-10-6-4-7-11-29)30-12-8-5-9-13-30;/h4-17,35H,18-26H2,1-3H3;1H/q+1;/p-1
• InChIKey: COGWXDUNGZOYBW-UHFFFAOYSA-M
• XLogP: 3.44
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.44
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-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The IUPAC name of [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11606546) is [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

What is the SMILES notation for [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The canonical SMILES for [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is CC(C)(C)c1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-].

What is the InChIKey of [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

The InChIKey is COGWXDUNGZOYBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H42NO2.BrH/c1-31(2,3)28-16-14-27(15-17-28)26-36-25-24-34-21-18-32(19-22-34,20-23-34)33(35,29-10-6-4-7-11-29)30-12-8-5-9-13-30;/h4-17,35H,18-26H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?

[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 564.61 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).