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

• ChemBase ID: 156542
• Molecular Formular: C33H45IN2
• Molecular Mass: 596.62827
• Monoisotopic Mass: 596.26274745
• SMILES: CCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCC)(C)C.[I-]
• Canonical SMILES: CCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C33H45N2.HI/c1-7-9-15-24-34-28-20-13-11-18-26(28)32(3,4)30(34)22-17-23-31-33(5,6)27-19-12-14-21-29(27)35(31)25-16-10-8-2;/h11-14,17-23H,7-10,15-16,24-25H2,1-6H3;1H/q+1;/p-1
• InChIKey: LCAMKACNMQKEIG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,3-dimethyl-1-pentyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-pentyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 2-[3-(3,3-dimethyl-1-pentylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-pentylindol-1-ium iodide
• Synonyms: DiIC5(3); 1,1′-Dipentyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

Database IDs

• CAS Number: 53290-46-3
• MDL Number: MFCD01073653
• PubChem SID: 162250679
• PubChem CID: 71312334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5663853
• LogD (pH = 7.4): 6.566874
• Log P: 6.5668807
• Molar Refractivity: 166.1455 cm^3
• Polarizability: 58.905685 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 505 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): C33H45IN2