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

• ChemBase ID: 155957
• Molecular Formular: C31H41IN2S2
• Molecular Mass: 632.70511
• Monoisotopic Mass: 632.17558932
• SMILES: CCCCCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCCCCC.[I-]
• Canonical SMILES: CCCCCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCCCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C31H41N2S2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1
• InChIKey: QJIIDBGAPSEKOV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-heptyl-2-[3-(3-heptyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-heptyl-2-[3-(3-heptyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: DiSC7(3); 3,3′-Diheptylthiacarbocyanine iodide

Database IDs

• CAS Number: 53213-88-0
• MDL Number: MFCD01863007
• PubChem SID: 162250095; 24863112
• PubChem CID: 71312244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.591672
• LogD (pH = 7.4): 6.591672
• Log P: 6.591672
• Molar Refractivity: 177.974 cm^3
• Polarizability: 61.712765 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 562 nm; λem 575 nm in methanol

Safety Information

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

Product Information

• Grade: for fluorescence
• Suitability: in accordance for fluorescence
• Empirical Formula (Hill Notation): C31H41IN2S2

DETAILS

Sigma Aldrich - 37150

Other Notes
Cyanine dye for measuring membrane potential1