Hexocyclium metilsulfate

Base Information

• Chemical Name: Hexocyclium metilsulfate
• CAS No.: 115-63-9
• Molecular Formula: C20H33N2O•CH3O4S
• Molecular Weight: 428.65
• European Community (EC) Number: 204-097-2
• NSC Number: 30256
• UNII: 84OPZ2Q0VB
• DSSTox Substance ID: DTXSID4023123
• Wikidata: Q27269539
• NCI Thesaurus Code: C65851
• ChEMBL ID: CHEMBL1626570
• Mol file: 115-63-9.mol

Synonyms:hexociclium;hexocyclium;hexocyclium methylsulfate

Chemical Property of Hexocyclium metilsulfate

Chemical Property:

• Melting Point: 200-210°
• Refractive Index: 1.6510 (estimate)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 98.28000
• Density: g/cm³
• LogP: 2.91700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 428.23449343
• Heavy Atom Count: 29
• Complexity: 453

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(2-Cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-iumMethylSulfate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]
• Therapeutic Function: Spasmolytic