{5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]pentyl}trimethylazanium bromide

• ChemBase ID: 178990
• Molecular Formular: C18H38BrN3O2
• Molecular Mass: 408.41722
• Monoisotopic Mass: 407.21473947
• SMILES: [N+](CCCCCC(=O)NC1CC(N(C(C1)(C)C)O)(C)C)(C)(C)C.[Br-]
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)NC(=O)CCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C18H37N3O2.BrH/c1-17(2)13-15(14-18(3,4)20(17)23)19-16(22)11-9-8-10-12-21(5,6)7;/h15,23H,8-14H2,1-7H3;1H
• InChIKey: NYPKAICVAHEAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]pentyl}trimethylazanium bromide
• IUPAC Traditional name: {5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]pentyl}trimethylazanium bromide
• Synonyms: WS-TEMPO; 6-Triethylammonium-hexanoic Acid, 4-Amin-TEMPO Amide Bromide

Database IDs

• PubChem SID: 164234900
• PubChem CID: 71752724

CALCULATED PROPERTIES

• Acid pKa: 14.717303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.007192
• LogD (pH = 7.4): -3.0064328
• Log P: -3.0064254
• Molar Refractivity: 107.3966 cm^3
• Polarizability: 37.970253 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water

DETAILS

Toronto Research Chemicals - T775930

A water-soluble thiol specific spin label.

REFERENCES

• Kubota, J., et al.: Tetrahedron Letters, 46, 8975 (2005)