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

• ChemBase ID: 158587
• Molecular Formular: C23H26N2O3S
• Molecular Mass: 410.52914
• Monoisotopic Mass: 410.1664137
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H19N2.C7H8O3S/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: XQNXLVUPJKQLPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium tosylate
• Synonyms: trans-4-[4-(Dimethylamino)styryl]-1-methylpyridinium p-toluenesulfonate; 反-4-[4-(二甲氨基)苯乙烯基]-1-甲基吡啶对甲苯磺酸酯

Database IDs

• CAS Number: 80969-52-4
• MDL Number: MFCD00801023
• PubChem SID: 24873746; 162252723
• PubChem CID: 10158505

CALCULATED PROPERTIES

• 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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-259 °C(lit.)
• Absorption Wavelength: λmax 271 nm; λmax 475 nm (2nd)

Safety Information

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

• Purity: 98%
• Empirical Formula (Hill Notation): C23H26N2O3S