4-[(E)-2-[4-(dihexadecylamino)phenyl]ethenyl]-1-methylquinolin-1-ium iodide

• ChemBase ID: 130813
• Molecular Formular: C50H81IN2
• Molecular Mass: 837.09601
• Monoisotopic Mass: 836.5444486
• SMILES: CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCCN(c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)C)CCCCCCCCCCCCCCCC.[I-]
• InChI: InChI=1S/C50H81N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-43-52(44-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-40-37-46(38-41-48)36-39-47-42-45-51(3)50-35-31-30-34-49(47)50;/h30-31,34-42,45H,4-29,32-33,43-44H2,1-3H3;1H/q+1;/p-1
• InChIKey: WOBDCJVYXGTTRP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[4-(dihexadecylamino)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
• IUPAC Traditional name: 4-[(E)-2-[4-(dihexadecylamino)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
• Synonyms: DiQ; 4-(p-Dihexadecylaminostyryl)-N-methylquinolinium iodide

Database IDs

• CAS Number: 135367-81-6
• MDL Number: MFCD00132966
• PubChem SID: 24893812; 162225091
• PubChem CID: 44669775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.022857
• LogD (pH = 7.4): 13.58162
• Log P: 13.596414
• Molar Refractivity: 234.4388 cm^3
• Polarizability: 92.54255 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

• Purity: ≥95% (TLC)

DETAILS

Sigma Aldrich - D4042

Application
Membrane charge-shift probe