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ROX alkyne, 5-isomer | CAS 2264016-88-6
| Catalog Number | R02-0030 |
| Category | Rhodamine |
| Molecular Formula | C36H33N3O4 |
| Molecular Weight | 571.66 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Product Introduction
With its quantum yield approaching unity, ROX has become a popular dye for qPCR and microscopy. This bright fluorophore is available as an alkyne for copper-catalyzed Click chemistry reaction. This is a pure 5-isomer of ROX.
Chemical Information
Product Specification
Computed Properties
| Synonyms | 5-Carboxy-X-rhodamine alkyne; 9-[2-Carboxy-4-[[(prop-2-yn-1-yl)amino]carbonyl]phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium inner salt |
| Purity | NMR 1H, HPLC-MS (95%) |
| IUPAC Name | 2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-(prop-2-ynylcarbamoyl)benzoate |
| Canonical SMILES | C#CCNC(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)C(=O)[O-] |
| InChI | InChI=1S/C36H33N3O4/c1-2-13-37-35(40)23-11-12-24(27(20-23)36(41)42)30-28-18-21-7-3-14-38-16-5-9-25(31(21)38)33(28)43-34-26-10-6-17-39-15-4-8-22(32(26)39)19-29(30)34/h1,11-12,18-20H,3-10,13-17H2,(H-,37,40,41,42) |
| InChIKey | CVKMZLSPUPLXNQ-UHFFFAOYSA-N |
| Solubility | good in DMSO, DMF, methanol, ethanol |
| Appearance | purple solid |
| ε, L⋅mol-1⋅cm-1 | 93000 |
| Fluorescence Quantum Yield | 1.00 |
| Excitation | 570 |
| Emission | 591 |
| Storage | 24 months after receival at -20°C in the dark. Transportation: at room temperature for up to 3 weeks. Avoid prolonged exposure to light. Desiccate. |
| XLogP3 | 4.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 571.24710654 g/mol |
| Monoisotopic Mass | 571.24710654 g/mol |
| Topological Polar Surface Area | 84.7Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 1340 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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