4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-docosylpyridin-1-ium bromide

• ChemBase ID: 158546
• Molecular Formular: C37H61BrN2
• Molecular Mass: 613.79764
• Monoisotopic Mass: 612.40181196
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C.[Br-]
• InChI: InChI=1S/C37H61N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3;/h24-31,33-34H,4-23,32H2,1-3H3;1H/q+1;/p-1
• InChIKey: MHJYTWMXELDGBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-docosylpyridin-1-ium bromide
• IUPAC Traditional name: 4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-docosylpyridin-1-ium bromide
• Synonyms: 4-[4-(Dimethylamino)styryl]-1-docosylpyridinium bromide

Database IDs

• CAS Number: 103998-45-4
• MDL Number: MFCD00134323
• PubChem SID: 162252682; 24862711
• PubChem CID: 15176867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.5064745
• LogD (pH = 7.4): 8.585124
• Log P: 8.586225
• Molar Refractivity: 176.6315 cm^3
• Polarizability: 68.30019 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 236-238 °C(lit.)
• Absorption Wavelength: λmax 480 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C37H61BrN2