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

• ChemBase ID: 149942
• Molecular Formular: C16H19IN2
• Molecular Mass: 366.23993
• Monoisotopic Mass: 366.05929662
• SMILES: C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C.[I-]
• Canonical SMILES: C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C.[I-]
• InChI: InChI=1S/C16H19N2.HI/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;/h4-13H,1-3H3;1H/q+1;/p-1
• InChIKey: UJNFDSOJKNOBIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68971-03-9
• MDL Number: MFCD00031907
• PubChem SID: 162244104; 24860380
• PubChem CID: 5333955

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.81966174
• LogD (pH = 7.4): -0.74101096
• Log P: -0.73991007
• Molar Refractivity: 79.9399 cm^3
• Polarizability: 29.513447 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 254-256 °C(lit.)
• Absorption Wavelength: λmax 475 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C16H19IN2

DETAILS

Sigma Aldrich - 336408

Packaging
1 g in glass bottle