[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

C30H36NO2+ — CID 42626092

IUPAC[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2
InChIInChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1
InChIKeyVAPZLALZVFFBOU-UHFFFAOYSA-N
MW442.62 g/mol
LogP5.45
Rot. Bonds8

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

[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 42626092) has the molecular formula C30H36NO2+ and a molecular weight of 442.62 g/mol. Its IUPAC name is [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID42626092
Molecular FormulaC30H36NO2+
Molecular Weight442.62 g/mol
Exact Mass442.27
IUPAC Name[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2
InChIInChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1
InChIKeyVAPZLALZVFFBOU-UHFFFAOYSA-N
XLogP5.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.45
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-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol 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-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 42626092) is [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.
What is the InChIKey of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is VAPZLALZVFFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1.
What are the key properties of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 442.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 42626092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).