9-(2-carboxylato-5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}phenyl)-3,6-bis(dimethylamino)-10λ4-xanthen-10-ylium

• ChemBase ID: 178478
• Molecular Formular: C31H28N4O6
• Molecular Mass: 552.57722
• Monoisotopic Mass: 552.20088464
• SMILES: c1(ccc2c(c1)[o+]c1c(c2c2cc(ccc2C(=O)[O-])C(=O)NCCN2C(=O)C=CC2=O)ccc(c1)N(C)C)N(C)C
• Canonical SMILES: O=C1C=CC(=O)N1CCNC(=O)c1ccc(c(c1)c1c2ccc(cc2[o+]c2c1ccc(c2)N(C)C)N(C)C)C(=O)[O-]
• InChI: InChI=1S/C31H28N4O6/c1-33(2)19-6-9-22-25(16-19)41-26-17-20(34(3)4)7-10-23(26)29(22)24-15-18(5-8-21(24)31(39)40)30(38)32-13-14-35-27(36)11-12-28(35)37/h5-12,15-17H,13-14H2,1-4H3,(H-,32,38,39,40)
• InChIKey: CCKYJNRNKVEKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxylato-5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}phenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• IUPAC Traditional name: 9-(2-carboxylato-5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}phenyl)-3,6-bis(dimethylamino)-10λ^4-xanthen-10-ylium
• Synonyms: Tetramethyl Rhodamine-6-C2-maleimide

Database IDs

• PubChem SID: 164234388
• PubChem CID: 71752495

CALCULATED PROPERTIES

• Acid pKa: 3.2679694
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8100172
• LogD (pH = 7.4): 0.5933249
• Log P: 4.0267534
• Molar Refractivity: 168.9549 cm^3
• Polarizability: 60.88949 Å^3
• Polar Surface Area: 126.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T305255

Rhodamine derivative, a fluoresent dye-labeled compound.