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

• ChemBase ID: 156769
• Molecular Formular: C29H37IN2S2
• Molecular Mass: 604.65195
• Monoisotopic Mass: 604.14428919
• SMILES: CCCCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCCCC.[I-]
• Canonical SMILES: CCCCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C29H37N2S2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: NTVGGYAQVRBHAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-2-[3-(3-hexyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-hexyl-2-[3-(3-hexyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: DiSC6(3); 3,3′-Dihexylthiacarbocyanine iodide

Database IDs

• CAS Number: 53213-87-9
• MDL Number: MFCD01073657
• PubChem SID: 24863148; 162250906
• PubChem CID: 15014833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7025347
• LogD (pH = 7.4): 5.7025347
• Log P: 5.7025347
• Molar Refractivity: 168.772 cm^3
• Polarizability: 58.019115 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 547 nm; λem 577 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% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C29H37IN2S2

DETAILS

Sigma Aldrich - 37253

Other Notes
Incorporation into DMPC liposomes1