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Active-Mono-Sulfone-PEG8-amido-Methyltetrazine
| Catalog Number | R08-0018 |
| Category | Tetrazines |
| Molecular Formula | C47H62N6O13S |
| Molecular Weight | 951.1 |
| Catalog Number | Size | Price | Quantity |
|---|---|---|---|
| R08-0018 | -- | $-- |
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Chemical Information |
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|---|---|
| IUPAC Name | 4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide |
| Canonical SMILES | CC1=CC=C(C=C1)S(=O)(=O)CC(=C)C(=O)C2=CC=C(C=C2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC3=CC=C(C=C3)C4=NN=C(N=N4)C |
| InChI | InChI=1S/C47H62N6O13S/c1-36-4-14-43(15-5-36)67(57,58)35-37(2)45(55)40-10-12-42(13-11-40)47(56)48-17-19-60-21-23-62-25-27-64-29-31-66-33-32-65-30-28-63-26-24-61-22-20-59-18-16-44(54)49-34-39-6-8-41(9-7-39)46-52-50-38(3)51-53-46/h4-15H,2,16-35H2,1,3H3,(H,48,56)(H,49,54) |
| InChI Key | JIYMLIPJZIKWMK-UHFFFAOYSA-N |
- Product Specification
| Storage | -20 °C |
Computed Properties | |
|---|---|
| XLogP3 | 0.9 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 36 |
| Exact Mass | 950.40955723 g/mol |
| Monoisotopic Mass | 950.40955723 g/mol |
| Topological Polar Surface Area | 243Ų |
| Heavy Atom Count | 67 |
| 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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