Clofilium
[CAS# 68379-02-2]

Identification

• Name: Clofilium
• Synonyms: 4-(4-Chlorophenyl)Butyl-Diethyl-Heptyl-Ammonium; 4-(4-Chlorophenyl)Butyl-Diethyl-Heptylammonium; 4-(4-Chlorophenyl)Butyl-Diethyl-Heptyl-Azanium
• Molecular Formula: C₂₁H₃₇ClN
• Molecular Weight: 338.98
• CAS Registry Number: 68379-02-2
• SMILES: C1=CC(=CC=C1CCCC[N+](CCCCCCC)(CC)CC)Cl
• InChI: 1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
• InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233