4-{2-[4-(diethylamino)phenyl]diazen-1-yl}-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

• ChemBase ID: 104423
• Molecular Formular: C22H24BrN5O2
• Molecular Mass: 470.36226
• Monoisotopic Mass: 469.11133703
• SMILES: [Br-].CCN(CC)c1ccc(cc1)/N=N/c1cc[n+](Cc2ccc(cc2)[N+](=O)[O-])cc1
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1cc[n+](cc1)Cc1ccc(cc1)[N+](=O)[O-])CC.[Br-]
• InChI: InChI=1S/C22H24N5O2.BrH/c1-3-26(4-2)21-11-7-19(8-12-21)23-24-20-13-15-25(16-14-20)17-18-5-9-22(10-6-18)27(28)29;/h5-16H,3-4,17H2,1-2H3;1H/q+1;/p-1
• InChIKey: SYSMUNIWXNOGPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 4-{2-[4-(diethylamino)phenyl]diazen-1-yl}-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
• Synonyms: NDPP; 4-(4-Diethylaminophenylazo)-1-(4-nitrobenzyl)pyridinium bromide; 1-(4-NITROBENZYL)-4-(4-DIETHYLAMINOPHENYLAZO)-PYRIDINIUM BROMIDE; 1-(4-硝基苄基)-4-(4-二乙胺苯偶氮)溴吡啶

Database IDs

• CAS Number: 75902-86-2
• EC Number: 278-338-5
• MDL Number: MFCD00043197
• PubChem SID: 24858875; 162091458
• PubChem CID: 16205316

CALCULATED PROPERTIES

• Acid pKa: 19.295656
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6684829
• LogD (pH = 7.4): 1.7037472
• Log P: 1.7042158
• Molar Refractivity: 120.2386 cm^3
• Polarizability: 42.613976 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (UV); 90%
• Quality: for spectrophotometric det. of anionic surfactants
• Empirical Formula (Hill Notation): C22H24BrN5O2

DETAILS

MP Biomedicals - 02155867

Purity: 90% Reagent for the detection of anionic surfactants.

Sigma Aldrich - 31890

Application
for spectrophotometric determination of anionic surfactants
Other Notes
Reagent for the simple and fast determination of anionic detergents in water1

REFERENCES

• Higuchi, K., et al., Analyst, 105: 768 (1980).