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

• ChemBase ID: 112260
• Molecular Formular: C18H23IN2
• Molecular Mass: 394.29309
• Monoisotopic Mass: 394.09059675
• SMILES: [I-].CCN(CC)c1ccc(cc1)/C=C/c1cc[n+](C)cc1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)C)CC.[I-]
• InChI: InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: WIPKWLIHFGTFQV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide; 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 4-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide; 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide
• Synonyms: 4-P-(DIETHYLAMINO STYRYL)PYRIDYL ETHYL IODIDE; 4-Di-2-ASP; 4-(4-Diethylaminostyryl)-1-methylpyridinium iodide; 4-(4-二乙氨基苯乙烯基)-1-甲基碘化吡啶

Database IDs

• CAS Number: 105802-46-8
• MDL Number: MFCD00031908
• Beilstein Number: 6101936
• PubChem SID: 162098215; 24893756
• PubChem CID: 5706737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.40595
• LogD (pH = 7.4): -0.03387431
• Log P: -0.026294168
• Molar Refractivity: 89.4371 cm^3
• Polarizability: 33.207172 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble; DMF: soluble; DMSO: soluble
• Melting Point: 214-216 °C(lit.)
• Fluorescence: λex 485 nm; λem 603 nm in methanol; λex 485 nm; λem 607 nm in methanol

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

Product Information

• Purity: ≥97%; ≥97.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C18H23IN2

DETAILS

MP Biomedicals - 05223189

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D3418

包装
500 mg in glass bottle
Application
Reactant or reagent involved in:
• Two-photon absorption of organic / polyoxometalate hybrid dyes1
• Acting as an acceptor for the 1D light-harvesting antenna2
• Functional live cell fluorescence imaging for pulmonary neuroepithelial body microenvironments3
• Studies of solvatochromism and dipole moments of monochromophoric styrylpyridinium dyes4

Sigma Aldrich - 36806

Other Notes
Fluorescent probe for staining living nerve terminals5
Application
Reactant or reagent involved in:
• Two-photon absorption of organic / polyoxometalate hybrid dyes1
• Acting as an acceptor for the 1D light-harvesting antenna2
• Functional live cell fluorescence imaging for pulmonary neuroepithelial body microenvironments3
• Studies of solvatochromism and dipole moments of monochromophoric styrylpyridinium dyes4