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

• ChemBase ID: 178479
• Molecular Formular: C33H34N4O10S
• Molecular Mass: 678.70886
• Monoisotopic Mass: 678.19956431
• SMILES: c1(ccc2c(c1)[o+]c1c(c2c2cc(ccc2C(=O)OCC)C(=O)NCCN2C(=O)C=CC2=O)ccc(c1)N(C)C)N(C)C.S(=O)(=O)(O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCOC(=O)c1ccc(cc1c1c2ccc(cc2[o+]c2c1ccc(c2)N(C)C)N(C)C)C(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C33H32N4O6.H2O4S/c1-6-42-33(41)23-10-7-20(32(40)34-15-16-37-29(38)13-14-30(37)39)17-26(23)31-24-11-8-21(35(2)3)18-27(24)43-28-19-22(36(4)5)9-12-25(28)31;1-5(2,3)4/h7-14,17-19H,6,15-16H2,1-5H3;(H2,1,2,3,4)
• InChIKey: BUNFEWBDPCXJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164234389
• PubChem CID: 71752497

CALCULATED PROPERTIES

• Acid pKa: 14.345789
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.729434
• LogD (pH = 7.4): 4.729455
• Log P: 4.7294555
• Molar Refractivity: 167.6355 cm^3
• Polarizability: 64.923584 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T305260

Rhodamine derivative, a fluoresent dye-labeled compound.