1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate

C21H27NO4S — CID 78357856

IUPAC1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC12CC[N+](Cc3ccccc3)(CC1)CC2
InChIInChI=1S/C14H20NO.C7H8O3S/c16-14-6-9-15(10-7-14,11-8-14)12-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,16H,6-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQWFUEPOFMGWGEI-UHFFFAOYSA-M
MW389.52 g/mol
LogP2.83
Rot. Bonds3

About 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate

1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate (PubChem CID 78357856) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
PubChem CID78357856
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OC12CC[N+](Cc3ccccc3)(CC1)CC2
InChIInChI=1S/C14H20NO.C7H8O3S/c16-14-6-9-15(10-7-14,11-8-14)12-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,16H,6-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQWFUEPOFMGWGEI-UHFFFAOYSA-M
XLogP2.83
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate 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-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate?
The IUPAC name of 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate (CID 78357856) is 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OC12CC[N+](Cc3ccccc3)(CC1)CC2.
What is the InChIKey of 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate?
The InChIKey is QWFUEPOFMGWGEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO.C7H8O3S/c16-14-6-9-15(10-7-14,11-8-14)12-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,16H,6-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate?
1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate has a molecular weight of 389.52 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 78357856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).