1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate

C15H23NO4S — CID 15052152

IUPAC1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESC[N+]12CCC(CC1)C(O)C2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H16NO.C7H8O3S/c1-9-4-2-7(3-5-9)8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10H,2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXAGSABPWOCSIIY-UHFFFAOYSA-M
MW313.42 g/mol
LogP1.12
Rot. Bonds1

About 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate

1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (PubChem CID 15052152) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
PubChem CID15052152
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
SMILESC[N+]12CCC(CC1)C(O)C2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H16NO.C7H8O3S/c1-9-4-2-7(3-5-9)8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10H,2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXAGSABPWOCSIIY-UHFFFAOYSA-M
XLogP1.12
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.12
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-methyl-1-azoniabicyclo[2.2.2]octan-3-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-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The IUPAC name of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate (CID 15052152) is 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is C[N+]12CCC(CC1)C(O)C2.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
The InChIKey is XAGSABPWOCSIIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.C7H8O3S/c1-9-4-2-7(3-5-9)8(10)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10H,2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate?
1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate has a molecular weight of 313.42 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 15052152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).