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N-(Methyltetrazine-PEG4)-amido-PEG8-3,4-dithiophenolmaleimide
| Catalog Number | R08-0017 |
| Category | Tetrazines |
| Molecular Formula | C52H70N6O15S2 |
| Molecular Weight | 1083.3 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Chemical Information
Product Specification
Computed Properties
| IUPAC Name | 3-[2-[2-[2-[2-[2-[2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide |
| Canonical SMILES | CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN3C(=O)C(=C(C3=O)SC4=CC=CC=C4)SC5=CC=CC=C5 |
| InChI | InChI=1S/C52H70N6O15S2/c1-42-54-56-50(57-55-42)43-12-14-44(15-13-43)73-41-40-72-39-38-66-26-23-63-20-17-53-47(59)16-19-62-22-25-65-28-30-68-32-34-70-36-37-71-35-33-69-31-29-67-27-24-64-21-18-58-51(60)48(74-45-8-4-2-5-9-45)49(52(58)61)75-46-10-6-3-7-11-46/h2-15H,16-41H2,1H3,(H,53,59) |
| InChIKey | BCNQGKWIELTKTI-UHFFFAOYSA-N |
| Storage | -20 °C |
| XLogP3 | 2.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 21 |
| Rotatable Bond Count | 45 |
| Exact Mass | 1082.43405789 g/mol |
| Monoisotopic Mass | 1082.43405789 g/mol |
| Topological Polar Surface Area | 279Ų |
| Heavy Atom Count | 75 |
| Formal Charge | 0 |
| Complexity | 1480 |
| 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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