Hexocyclium

Base Information

• Chemical Name: Hexocyclium
• CAS No.: 6004-98-4
• Molecular Formula: C₂₀H₃₃N₂O
• Molecular Weight: 317.495
• UNII: LL3147PI1T
• DSSTox Substance ID: DTXSID80859210
• Nikkaji Number: J8.332A
• Wikipedia: Hexocyclium
• Wikidata: Q5749037
• NCI Thesaurus Code: C78074
• Pharos Ligand ID: FV2ADBHM967H
• Metabolomics Workbench ID: 67689
• ChEMBL ID: CHEMBL1201325
• Mol file: 6004-98-4.mol

Synonyms:hexociclium;hexocyclium;hexocyclium methylsulfate

Chemical Property of Hexocyclium

Chemical Property:

• Melting Point: 205°C
• Refractive Index: 1.6510 (estimate)
• PSA: 23.47000
• Density: 1.1209 (rough estimate)
• LogP: 2.74320
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 317.259288680
• Heavy Atom Count: 23
• Complexity: 362

Purity/Quality:

99% ^*data from raw suppliers

HEXOCYCLIUM 95.00% ^*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

Technology Process of Hexocyclium

There total 1 articles about Hexocyclium which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ Hexocyclium (6004-98-4)

Guidance literature:

1,1,-Dimethyl-4-<2-hydroxy-2,2-diphenyl-ethyl>-piperazinium-methosulfat III, H2, Wasser oder waessr. Essigsaeure;

DOI:10.1021/jo01027a531

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