N-[3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-iodoacetamide

• ChemBase ID: 171660
• Molecular Formular: C26H24IN3O4
• Molecular Mass: 569.39093
• Monoisotopic Mass: 569.08115426
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)ccc(c2)NC(=O)CI)ccc(c1)N(C)C)N(C)C
• Canonical SMILES: ICC(=O)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
• InChI: InChI=1S/C26H24IN3O4/c1-29(2)16-6-9-19-22(12-16)33-23-13-17(30(3)4)7-10-20(23)26(19)21-11-15(28-24(31)14-27)5-8-18(21)25(32)34-26/h5-13H,14H2,1-4H3,(H,28,31)
• InChIKey: PBNJVBIBIUPXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3',6'-bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-iodoacetamide
• IUPAC Traditional name: N-[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl]-2-iodoacetamide
• Synonyms: 6-IATR; 6-Iodoacetamidotetramethyl Rhodamine, 90%

Database IDs

• CAS Number: 159435-00-4
• PubChem SID: 164227570
• PubChem CID: 4349553

CALCULATED PROPERTIES

• Acid pKa: 12.922164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8791685
• LogD (pH = 7.4): 4.8867345
• Log P: 4.886832
• Molar Refractivity: 144.0623 cm^3
• Polarizability: 52.629383 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Mixture of Chloroform and Methanol
• Apperance: Purple Solid
• Melting Point: >300°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - I685000

A thiol reactive fluorescent probe for the labelling of proteins. Rhodamine dyes are used extensively in various aspects of fluorescence microscopy because of their brightness and resistance to photobleaching. They are valuable in studies directed at pro

REFERENCES

• Corrie, J.E.T., and Craik, J.S.: J. Chem. Soc. Perkin Trans. 1, 2967 (1994)