9-(5-carboxy-2-carboxylatophenyl)-3,6-bis(dimethylamino)-10λ4-xanthen-10-ylium

• ChemBase ID: 163799
• Molecular Formular: C25H22N2O5
• Molecular Mass: 430.45258
• Monoisotopic Mass: 430.15287181
• SMILES: c1(ccc2c(c1)[o+]c1c(c2c2cc(ccc2C(=O)[O-])C(=O)O)ccc(c1)N(C)C)N(C)C
• Canonical SMILES: [O-]C(=O)c1ccc(cc1c1c2ccc(cc2[o+]c2c1ccc(c2)N(C)C)N(C)C)C(=O)O
• InChI: InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)
• InChIKey: COCMHKNAGZHBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-carboxy-2-carboxylatophenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• IUPAC Traditional name: 9-(5-carboxy-2-carboxylatophenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• Synonyms: N,N,N',N'-Tetramethyl-6-carboxyrhodamine; 6-TAMRA; 9-(2,5-Dicarboxyphenyl)-3,6-bis(dimethylamino)xanthylium; 6-Carboxytetramethyl Rhodamine, 90%

Database IDs

• CAS Number: 91809-67-5
• PubChem SID: 162257934
• PubChem CID: 2762604

CALCULATED PROPERTIES

• Acid pKa: 3.0025227
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5360283
• LogD (pH = 7.4): -1.2311664
• Log P: 5.193772
• Molar Refractivity: 135.9569 cm^3
• Polarizability: 49.044666 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Grey Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C183170

A long-wavelength dye.