2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide

• ChemBase ID: 132113
• Molecular Formular: C16H19IN2
• Molecular Mass: 366.23993
• Monoisotopic Mass: 366.05929662
• SMILES: C[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C.[I-]
• Canonical SMILES: C[n+]1ccccc1/C=C/c1ccc(cc1)N(C)C.[I-]
• InChI: InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1
• InChIKey: XPOIQAIBZGSIDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide; 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide; 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• Synonyms: 2-Di-1-ASP; 2-[4-(Dimethylamino)styryl]-1-methylpyridinium iodide; 2-[4-(二甲氨基)苯乙烯基]-1-甲基吡啶碘

Database IDs

• CAS Number: 2156-29-8
• EC Number: 218-460-8
• MDL Number: MFCD00011980
• Beilstein Number: 3776369
• PubChem SID: 162226390; 24864576; 24856931
• PubChem CID: 5463010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0379366
• LogD (pH = 7.4): -0.97299236
• Log P: -0.9720982
• Molar Refractivity: 79.7423 cm^3
• Polarizability: 29.517982 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: 280 °C (dec.)(lit.)
• Absorption Wavelength: λmax 466 nm
• Fluorescence: λex 463 nm; λem 580 nm in phosphate buffer/SDS pH 7.0; λex 466 nm; λem 504 nm in methanol; λex 475 nm; λem 589 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: ≥90% (HPCE)
• Grade: for fluorescence
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C16H19IN2

DETAILS

Sigma Aldrich - 280135

Packaging
5 g in poly bottle