1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-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: 160849
• Molecular Formular: C27H33IN2
• Molecular Mass: 512.46879
• Monoisotopic Mass: 512.16884707
• SMILES: [I-].c12c([N+](=C(C1(C)C)/C=C/C=C/1\C(c3c(N1CC)cccc3)(C)C)CC)cccc2
• Canonical SMILES: CCN1c2ccccc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1
• InChIKey: LGRNGKUSEZTBMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-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-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium iodide
• Synonyms: 1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine Iodide; 1-Ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-3,3-dimethyl-3H-indoliumIodide; Astrophloxin; SNC 2; Astrophloxine

Database IDs

• CAS Number: 14696-39-0
• PubChem SID: 162254984
• PubChem CID: 16212367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7433136
• LogD (pH = 7.4): 3.743558
• Log P: 3.743561
• Molar Refractivity: 138.6935 cm^3
• Polarizability: 47.823643 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Deep Pueple Solid
• Melting Point: 147-149°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A790035

A fluorescent dye.

REFERENCES

• Kresge, C., et al.: Nature, 359, 710 (1992)
• Dragonetti, A., et al.: J. Cell Sci., 113, 3289 (1992)
• Wilson, M., et al.: Toxicol. Appl. Pharmacol., 184, 172 (1992)
• Oiwa, K., et al.: Biophys. J., 84, 634 (1992)