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Trisulfo-Cy3 methyltetrazine
| Catalog Number | CCR1676067483 |
| CAS | 1676067-48-3 |
| Synonyms | Cy3 tertrazine |
| IUPAC Name | 2-[(E,3E)-3-[3,3-Dimethyl-1-[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate |
| Molecular Weight | 908.1 |
| Molecular Formula | C42H49N7O10S3 |
| 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=CC5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)[O-])CCCS(=O)(=O)O)(C)C |
| InChI | InChI=1S/C42H49N7O10S3/c1-28-44-46-40(47-45-28)30-16-14-29(15-17-30)27-43-39(50)13-7-6-8-22-48-35-20-18-31(61(54,55)56)25-33(35)41(2,3)37(48)11-9-12-38-42(4,5)34-26-32(62(57,58)59)19-21-36(34)49(38)23-10-24-60(51,52)53/h9,11-12,14-21,25-26H,6-8,10,13,22-24,27H2,1-5H3,(H3-,43,50,51,52,53,54,55,56,57,58,59) |
| InChI Key | OZCFOARLJNJDKW-UHFFFAOYSA-N |
| Application | IEDDA Click Reaction |
| Complexity | 2000 |
| Exact Mass | 907.27030431 |
| Isomeric SMILES | CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCCN\3C4=C(C=C(C=C4)S(=O)(=O)O)C(/C3=C\C=C\C5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)[O-])CCCS(=O)(=O)O)(C)C |
| Monoisotopic Mass | 907.27030431 |
| Topological Polar Surface Area | 278Ų |
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