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 iodide

• ChemBase ID: 151314
• Molecular Formular: C25H25IN2S2
• Molecular Mass: 544.51387
• Monoisotopic Mass: 544.05038881
• SMILES: CC[n+]1c2ccccc2sc1/C=C/C=C/C=C/C=c\1/n(c2ccccc2s1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=C/C=c/2\sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C25H25N2S2.HI/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;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: OYVFJKVYVDYPFV-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 iodide
• 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 iodide
• Synonyms: DTTCI; DiSC2(7); 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide; DTTC iodide; 3,3′-Diethylthiatricarbocyanine iodide; 3-乙基-2-[7-(3-乙基-2-苯并噻唑啉)-1,3,5-庚三烯]苯并噻唑碘化物; DTTC 碘化物; 3,3'-二乙基硫代三碳菁碘化物

Database IDs

• CAS Number: 3071-70-3
• EC Number: 221-342-9
• MDL Number: MFCD00041994
• Beilstein Number: 3843385
• PubChem SID: 162245470; 24863803
• PubChem CID: 5702699

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: 211 °C (dec.)(lit.)
• Absorption Wavelength: λmax 765 nm

Safety Information

• RTECS: DL7045000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C25H25IN2S2

DETAILS

Sigma Aldrich - 381306

Application
IR dye
Packaging
1 g in glass bottle
250 mg in glass bottle