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

• ChemBase ID: 155966
• Molecular Formular: C33H45IN2S2
• Molecular Mass: 660.75827
• Monoisotopic Mass: 660.20688945
• SMILES: CCCCCCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCCCCCC.[I-]
• Canonical SMILES: CCCCCCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCCCCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C33H45N2S2.HI/c1-3-5-7-9-11-17-26-34-28-20-13-15-22-30(28)36-32(34)24-19-25-33-35(27-18-12-10-8-6-4-2)29-21-14-16-23-31(29)37-33;/h13-16,19-25H,3-12,17-18,26-27H2,1-2H3;1H/q+1;/p-1
• InChIKey: MYIUORMVYDSCRZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-octyl-2-[3-(3-octyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-octyl-2-[3-(3-octyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: DiSC8(3); 3,3′-Dioctylthiacarbocyanine iodide

Database IDs

• CAS Number: 53213-89-1
• MDL Number: MFCD01863023
• PubChem SID: 162250104; 24866575
• PubChem CID: 16212745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.480809
• LogD (pH = 7.4): 7.480809
• Log P: 7.480809
• Molar Refractivity: 187.176 cm^3
• Polarizability: 65.40646 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 510 nm; λem 587 nm in phosphate buffer/SDS pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C33H45IN2S2