2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 158653
• Molecular Formular: C28H30N2O3S2
• Molecular Mass: 506.6794
• Monoisotopic Mass: 506.16978483
• SMILES: CC[n+]1c2ccccc2sc1/C=C/C=C/c1ccc(cc1)N(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(/C=C/C=C/c2ccc(cc2)N(C)C)sc2c1cccc2
• InChI: InChI=1S/C21H23N2S.C7H8O3S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GJJVQOSJWDZAQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: exciton(1+) tosylate
• Synonyms: 2-(4-[Dimethylaminophenyl]-1,3-butadienyl)-3-ethylbenzothiazolium p-toluenesulfonate salt; 2-[4-[4-(Dimethylamino)phenyl]-1,3-butadienyl]-3-ethylbenzothiazolium p-toluenesulfonate; Styryl 7; 2-(4-[二甲基氨基苯基]-1,3-丁二烯基)-3-乙基苯并噻唑 对甲苯磺酸盐; 2-[4-[4-(二甲基氨基)苯基]-1,3-丁二烯基]-3-乙基苯并噻唑对甲苯磺酸盐; 苯乙烯 7

Database IDs

• CAS Number: 114720-33-1
• MDL Number: MFCD00051372
• PubChem SID: 162252789; 24863131
• PubChem CID: 5702705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2000552
• LogD (pH = 7.4): 1.28092
• Log P: 1.2820549
• Molar Refractivity: 117.4398 cm^3
• Polarizability: 41.038788 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215 °C (dec.)(lit.)
• Absorption Wavelength: λmax 565 nm

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

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C28H30N2O3S2

DETAILS

Sigma Aldrich - 371823

Application
Suitable as a laser dye
Packaging
1 g in glass bottle