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Cy3 methyltetrazine
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Cy3 methyltetrazine

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Catalog NumberCCR2183473574
CAS2183473-57-4
Synonyms3,3-Dimethyl-1-(6-((4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzyl)amino)-6-oxohexyl)-2-(3-(1,3,3-trimethylindolin-2-ylidene)prop-1-en-1-yl)-3H-indol-1-ium tetrafluoroborate
IUPAC Name6-[(2Z)-3,3-Dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide;tetrafluoroborate
Molecular Weight727.64
Molecular FormulaC40H46BF4N7O
Canonical SMILES[B-](F)(F)(F)F.CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCCN3C4=CC=CC=C4C(C3=CC=CC5=[N+](C6=CC=CC=C6C5(C)C)C)(C)C
InChIInChI=1S/C40H45N7O.BF4/c1-28-42-44-38(45-43-28)30-24-22-29(23-25-30)27-41-37(48)21-8-7-13-26-47-34-18-12-10-16-32(34)40(4,5)36(47)20-14-19-35-39(2,3)31-15-9-11-17-33(31)46(35)6;2-1(3,4)5/h9-12,14-20,22-25H,7-8,13,21,26-27H2,1-6H3;/q;-1/p+1
InChI KeyXMPUYESTAOFGCZ-UHFFFAOYSA-O
SolubilitySoluble in DCM, DMSO, DMF
ApplicationIEDDA Click Reaction
Complexity1210
Exact Mass727.3793019
Isomeric SMILES[B-](F)(F)(F)F.CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCCN\3C4=CC=CC=C4C(/C3=C/C=C/C5=[N+](C6=CC=CC=C6C5(C)C)C)(C)C
Monoisotopic Mass727.3793019
Topological Polar Surface Area86.9Ų

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