4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide

• ChemBase ID: 158524
• Molecular Formular: C46H79IN2
• Molecular Mass: 787.03733
• Monoisotopic Mass: 786.52879854
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(cc1)/C=C/c1cc[n+](cc1)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)C)CCCCCCCCCCCCCCCC.[I-]
• InChI: InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1
• InChIKey: YPGZWUVVEWKKDQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• Synonyms: DiA; 4-(p-Dihexadecylaminostyryl)-N-methylpyridinium iodide

Database IDs

• CAS Number: 114041-00-8
• MDL Number: MFCD00132965
• PubChem SID: 24893826; 162252660
• PubChem CID: 6439243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.002975
• LogD (pH = 7.4): 12.562696
• Log P: 12.577536
• Molar Refractivity: 218.1111 cm^3
• Polarizability: 84.92399 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: -20°C

Product Information

• Linear Formula: C46H79N2I

DETAILS

Sigma Aldrich - D4167

Application
Fluorescent neuronal tracer.