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

• ChemBase ID: 156790
• Molecular Formular: C35H49IN2
• Molecular Mass: 624.68143
• Monoisotopic Mass: 624.29404758
• SMILES: CCCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCCC)(C)C.[I-]
• Canonical SMILES: CCCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C35H49N2.HI/c1-7-9-11-17-26-36-30-22-15-13-20-28(30)34(3,4)32(36)24-19-25-33-35(5,6)29-21-14-16-23-31(29)37(33)27-18-12-10-8-2;/h13-16,19-25H,7-12,17-18,26-27H2,1-6H3;1H/q+1;/p-1
• InChIKey: TWGWDJDTRRDLKO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-2-[3-(1-hexyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 1-hexyl-2-[3-(1-hexyl-3,3-dimethylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethylindol-1-ium iodide
• Synonyms: DiIC6(3); 1,1′-Dihexyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

Database IDs

• CAS Number: 95646-75-6
• MDL Number: MFCD01073654
• PubChem SID: 162250927
• PubChem CID: 71312359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4555225
• LogD (pH = 7.4): 7.456012
• Log P: 7.456018
• Molar Refractivity: 175.3475 cm^3
• Polarizability: 62.599724 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 547 nm; λem 599 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

• Grade: for fluorescence
• Empirical Formula (Hill Notation): C35H49IN2