2-[5-(3,3-dimethyl-1-octadecyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate

• ChemBase ID: 156216
• Molecular Formular: C61H99ClN2O4
• Molecular Mass: 959.90276
• Monoisotopic Mass: 958.72933734
• SMILES: CCCCCCCCCCCCCCCCCCN1c2ccccc2C(/C/1=C/C=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCN1c2ccccc2C(/C/1=C/C=C/C=C/C1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
• InChI: InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ZQSBJPAQPRVNHU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,3-dimethyl-1-octadecyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate
• IUPAC Traditional name: 2-[5-(3,3-dimethyl-1-octadecylindol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecylindol-1-ium perchlorate
• Synonyms: DiIC18(5); 1,1′-Dioctadecyl-3,3,3′,3′-tetramethylindodicarbocyanine perchlorate

Database IDs

• CAS Number: 127274-91-3
• MDL Number: MFCD00216701
• Beilstein Number: 8385706
• PubChem SID: 162250354; 24866521
• PubChem CID: 5706743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 18.652353
• LogD (pH = 7.4): 18.652874
• Log P: 18.652882
• Molar Refractivity: 296.0901 cm^3
• Polarizability: 110.392006 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 596 nm; λem 670 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C61H99ClN2O4

DETAILS

Sigma Aldrich - 42368

Other Notes
Cationic membrane probe. Component of a fiber optic sensor for detecting K+ using fluorescence energy transfer1