Sulfo-Cyanine5 tetrazine

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Sulfo-Cyanine5 tetrazine

Sulfo-Cyanine5 tetrazine

Catalog Number R08-0015
Category Tetrazines
Molecular Formula C42H46KN7O7S2
Molecular Weight 864.09
Catalog Number Size Price Quantity
R08-0015 -- $--

Product Introduction

TCO (tetrazine – trans-cyclooctene) ligation is one of the fastest reactions used for bioconjugation. It is an inverse electron demand [4+2] cycloaddition that takes place between tetrazine and trans-cyclooctene or other strained olefin.Sulfo-Cyanine5 tetrazine is a fluorophore derivative bearing a tetrazine group for the TCO-ligation based labeling.

Chemical Information

Purity NMR 1H, HPLC-MS (95%)
IUPAC Name potassium;3,3-dimethyl-1-[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
Canonical SMILES CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCCN3C4=C(C=C(C=C4)S(=O)(=O)[O-])C(C3=CC=CC=CC5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)[O-])C)(C)C.[K+]
InChI InChI=1S/C42H47N7O7S2.K/c1-28-44-46-40(47-45-28)30-18-16-29(17-19-30)27-43-39(50)15-11-8-12-24-49-36-23-21-32(58(54,55)56)26-34(36)42(4,5)38(49)14-10-7-9-13-37-41(2,3)33-25-31(57(51,52)53)20-22-35(33)48(37)6;/h7,9-10,13-14,16-23,25-26H,8,11-12,15,24,27H2,1-6H3,(H2-,43,50,51,52,53,54,55,56);/q;+1/p-1
InChI Key XCNHGLRLKZXUKR-UHFFFAOYSA-M
Solubility good in water, DMF, DMSO
Appearance dark blue solid
  • Product Specification
ε, L⋅mol-1⋅cm-1 271000
Fluorescence Quantum Yield 0.28
Excitation 646
Emission 662
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.

Computed Properties

Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 12
Rotatable Bond Count 13
Exact Mass 863.25372066 g/mol
Monoisotopic Mass 863.25372066 g/mol
Topological Polar Surface Area 218Ų
Heavy Atom Count 59
Formal Charge 0
Complexity 1800
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 3
Covalently-Bonded Unit Count 2
Compound Is Canonicalized Yes
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