N-(Methyltetrazine-PEG4)-amido-PEG8-3,4-dithiophenolmaleimide

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N-(Methyltetrazine-PEG4)-amido-PEG8-3,4-dithiophenolmaleimide

N-(Methyltetrazine-PEG4)-amido-PEG8-3,4-dithiophenolmaleimide

Catalog Number R08-0017
Category Tetrazines
Molecular Formula C52H70N6O15S2
Molecular Weight 1083.3
Catalog Number Size Price Quantity
R08-0017 -- $--

Chemical Information

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)
InChI Key BCNQGKWIELTKTI-UHFFFAOYSA-N
  • Product Specification
Storage -20 °C

Computed Properties

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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