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

C33H42BrNO2 — CID 11606546

IUPAC[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESCC(C)(C)c1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=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
InChIKeyCOGWXDUNGZOYBW-UHFFFAOYSA-M
MW564.61 g/mol
LogP3.44
Rot. Bonds8

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 CID11606546
Molecular FormulaC33H42BrNO2
Molecular Weight564.61 g/mol
Exact Mass563.24
IUPAC Name[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESCC(C)(C)c1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=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
InChIKeyCOGWXDUNGZOYBW-UHFFFAOYSA-M
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).