2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylquinolin-1-ium iodide

• ChemBase ID: 137866
• Molecular Formular: C20H21IN2
• Molecular Mass: 416.29861
• Monoisotopic Mass: 416.07494668
• SMILES: C[n+]1c(ccc2c1cccc2)/C=C/c1ccc(cc1)N(C)C.[I-]
• Canonical SMILES: CN(c1ccc(cc1)/C=C/c1ccc2c([n+]1C)cccc2)C.[I-]
• InChI: InChI=1S/C20H21N2.HI/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;/h4-15H,1-3H3;1H/q+1;/p-1
• InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylquinolin-1-ium iodide
• IUPAC Traditional name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylquinolin-1-ium iodide
• Synonyms: 2-[4-(Dimethylamino)styryl]-1-methylquinolinium iodide

Database IDs

• CAS Number: 3915-61-5
• MDL Number: MFCD00031815
• Beilstein Number: 6102208
• PubChem SID: 162232127; 24864575
• PubChem CID: 5713121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.019059587
• LogD (pH = 7.4): 0.04588551
• Log P: 0.04677971
• Molar Refractivity: 96.07 cm^3
• Polarizability: 37.14088 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Melting Point: 261 °C (dec.)(lit.)
• Absorption Wavelength: λmax 524 nm
• Fluorescence: λex 463 nm; λem 512 nm in phosphate buffer/SDS pH 7.0

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-36/37/38
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H360
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C20H21IN2