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

• ChemBase ID: 156565
• Molecular Formular: C27H33IN2S2
• Molecular Mass: 576.59879
• Monoisotopic Mass: 576.11298907
• SMILES: CCCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCCC.[I-]
• Canonical SMILES: CCCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C27H33N2S2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1
• InChIKey: XKLVNGIUXSOJRR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentyl-2-[3-(3-pentyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-pentyl-2-[3-(3-pentyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: DiSC5(3); 3,3′-Dipentylthiacarbocyanine iodide

Database IDs

• CAS Number: 53213-86-8
• MDL Number: MFCD01073656
• PubChem SID: 24866707; 162250702
• PubChem CID: 16212775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8133974
• LogD (pH = 7.4): 4.8133974
• Log P: 4.8133974
• Molar Refractivity: 159.57 cm^3
• Polarizability: 54.32552 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 519 nm; λem 590 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): C27H33IN2S2