1-hexadecylpyridin-1-ium chloride

• ChemBase ID: 92807
• Molecular Formular: C21H38ClN
• Molecular Mass: 339.98612
• Monoisotopic Mass: 339.2692779
• SMILES: [n+]1(ccccc1)CCCCCCCCCCCCCCCC.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
• InChIKey: YMKDRGPMQRFJGP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecylpyridin-1-ium chloride
• IUPAC Traditional name: cetylpyridinium chloride
• Synonyms: CETYLPYRIDINIUM CHLORIDE HYDRATE; Cetylpyridinium chloride; Hexadecylpyridinium chloride; 1-Hexadecylpyridinium chloride; CETYLPYRIDINIUM CHLORIDE; Acetoquat CPCPyriseptEXADECYL-PYRIDINIUM, CHLORIDE

Database IDs

• CAS Number: 123-03-5; 6004-24-6
• EC Number: 204-593-9
• MDL Number: MFCD00011731
• Beilstein Number: 3578606
• PubChem SID: 162079505
• PubChem CID: 31239
• CHEBI ID: 32915
• ATC CODE: D08AJ03; B05CA01; R02AA06; D09AA07
• CHEMBL: 34833
• Chemspider ID: 28979
• Unique Ingredient Identifier: 6BR7T22E2S
• Wikipedia Title: Cetylpyridinium_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.470928
• LogD (pH = 7.4): 3.470928
• Log P: 3.470928
• Molar Refractivity: 99.1421 cm^3
• Polarizability: 39.16092 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 77°C; 83-86°C
• Flash Point: >93.3°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UU4900000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25; R:25-36
• Safety Statements: S:26-28-29-36/37/39-45; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• LD50: 36 mg/kg (rabbit, iv); 400 mg/kg (rabbit, oral); 6 mg/kg (rat, ip); 30 mg/kg (rat, iv); 200 mg/kg (rat, oral); 250 mg/kg (rat, sc); 10 mg/kg (mouse, ip); 108 mg/kg (mouse, oral)

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Chloride

DETAILS

MP Biomedicals - 05202218

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02190177

Crystalline
Precipitation of glucos<->aminoglycans.

REFERENCES

• Kindler, A., et al.,Hoppe-Seyler's, Z.Physiol. Chem., 358: 1431-8 (1977).
• Womack, M.D., et al., Biochim. Biophys. Acta, 733, 210 (1983)
• Matson, R.S. and Goheen, S.C., LC-GC, v. 4(7), 624 (1986)