3-ethyl-2-[7-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium perchlorate

• ChemBase ID: 150468
• Molecular Formular: C25H25ClN2O4S2
• Molecular Mass: 517.06
• Monoisotopic Mass: 516.09442697
• SMILES: CC[n+]1c2ccccc2sc1/C=C/C=C/C=C/C=c\1/n(c2ccccc2s1)CC.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[n+]1c(/C=C/C=C/C=C/C=c/2\sc3c(n2CC)cccc3)sc2c1cccc2
• InChI: InChI=1S/C25H25N2S2.ClHO4/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;2-1(3,4)5/h5-19H,3-4H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: PZQHZVAROUTGBU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[7-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium perchlorate
• IUPAC Traditional name: 3-ethyl-2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzothiazol-3-ium perchlorate
• Synonyms: DTTC perchlorate; 3,3′-Diethylthiatricarbocyanine perchlorate; DTTC 高氯酸盐; 3,3'-二乙基硫代三碳菁 高氯酸盐

Database IDs

• CAS Number: 22268-66-2
• MDL Number: MFCD00041995
• PubChem SID: 24864304; 162244629
• PubChem CID: 5702701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0445092
• LogD (pH = 7.4): 3.0445094
• Log P: 3.0445094
• Molar Refractivity: 152.7552 cm^3
• Polarizability: 50.166763 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184 °C (dec.)(lit.)
• Absorption Wavelength: λmax 760 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

• Purity: 99%
• Empirical Formula (Hill Notation): C25H25ClN2O4S2

DETAILS

Sigma Aldrich - 389919

Application
Efficient laser dye for pulsed operations
Packaging
100, 500 mg in glass bottle