9-(2,4-dicarboxyphenyl)-3,6-bis(ethylamino)-2,7-dimethyl-10λ4-xanthen-10-ylium chloride

• ChemBase ID: 163788
• Molecular Formular: C27H27ClN2O5
• Molecular Mass: 494.96668
• Monoisotopic Mass: 494.16084965
• SMILES: c1(c(cc2c(c1)[o+]c1c(c2c2ccc(cc2C(=O)O)C(=O)O)cc(c(c1)NCC)C)C)NCC.[Cl-]
• Canonical SMILES: CCNc1cc2[o+]c3cc(NCC)c(cc3c(c2cc1C)c1ccc(cc1C(=O)O)C(=O)O)C.[Cl-]
• InChI: InChI=1S/C27H26N2O5.ClH/c1-5-28-21-12-23-19(9-14(21)3)25(17-8-7-16(26(30)31)11-18(17)27(32)33)20-10-15(4)22(29-6-2)13-24(20)34-23;/h7-13,28-29H,5-6H2,1-4H3,(H-,30,31,32,33);1H
• InChIKey: BGNMLHKCPNQHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,4-dicarboxyphenyl)-3,6-bis(ethylamino)-2,7-dimethyl-10λ^4-xanthen-10-ylium chloride
• IUPAC Traditional name: 9-(2,4-dicarboxyphenyl)-3,6-bis(ethylamino)-2,7-dimethyl-10λ^4-xanthen-10-ylium chloride
• Synonyms: 9-(2,4-Dicarboxyphenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium Chloride; 5-CR 6G; 5-Carboxy Rhodamine-6G

Database IDs

• CAS Number: 180144-69-8
• PubChem SID: 162257923
• PubChem CID: 71314553

CALCULATED PROPERTIES

• Acid pKa: 3.2908528
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.0532687
• LogD (pH = 7.4): -0.877459
• Log P: 5.3688607
• Molar Refractivity: 136.2298 cm^3
• Polarizability: 52.665127 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C181700

5-Carboxy Rhodamine is a rhodamine derivative as acceptor chromophores.

REFERENCES

• Landers, J., et al.: Biotechniques, 14, 98 (1988)
• Craig, D., et al.: Anal. Biochem., 226, 147 (1988)