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

• ChemBase ID: 158504
• Molecular Formular: C25H29IN2S2
• Molecular Mass: 548.54563
• Monoisotopic Mass: 548.08168894
• SMILES: CCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCC.[I-]
• Canonical SMILES: CCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C25H29N2S2.HI/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25;/h7-17H,3-6,18-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: IBLJGRBTLKWIGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2-[3-(3-butyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: DiSC4(3); 3,3′-Dibutylthiacarbocyanine iodide; 3,3′-二丁基噻碳菁碘化物

Database IDs

• CAS Number: 53213-85-7
• EC Number: 258-430-1
• MDL Number: MFCD01073655
• Beilstein Number: 3852791
• PubChem SID: 24861625; 162252640
• PubChem CID: 11947713

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.9242601
• LogD (pH = 7.4): 3.9242601
• Log P: 3.9242601
• Molar Refractivity: 150.368 cm^3
• Polarizability: 50.631996 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Fluorescence: λex 559 nm; λem 604 nm in phosphate buffer/SDS pH 7.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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%; ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C25H29IN2S2