3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 151468
• Molecular Formular: C21H21IN2S2
• Molecular Mass: 492.43931
• Monoisotopic Mass: 492.01908868
• SMILES: CC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=c/2\sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: C3-thiacarbocyanine cation iodide
• Synonyms: DiSC2(3); 3-Ethyl-2-(3-[3-ethyl-2(3H)benzothiazolylidene]-1-propenyl)benzothiazolium iodide; 3,3′-Diethylthiacarbocyanine iodide; 3-乙基-2-(3-[3-乙基-2(3H)苯并噻唑亚基]-1-丙烯基)苯并噻唑碘化物; 3,3'-二乙基噻碳菁碘化物

Database IDs

• CAS Number: 905-97-5
• MDL Number: MFCD00011956
• Beilstein Number: 4117818
• PubChem SID: 24862886; 162245621; 24850467
• PubChem CID: 5709759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.990078
• LogD (pH = 7.4): 1.990078
• Log P: 1.990078
• Molar Refractivity: 132.118 cm^3
• Polarizability: 43.245163 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Melting Point: 268-270 °C (dec.)(lit.)
• Absorption Wavelength: λmax 560 nm
• Fluorescence: λex 554 nm; λem 577 nm in phosphate buffer/SDS pH 7.0

Safety Information

• RTECS: DL7061500
• 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: ≥98.0% (HPCE)
• Grade: for fluorescence
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C21H21IN2S2

DETAILS

Sigma Aldrich - 173738

Packaging
1 g in glass bottle
250 mg in glass bottle