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Trisulfo-Cy5.5-alkyne
| Catalog Number | CCR2055046121 |
| CAS | 2055046-12-1 |
| IUPAC Name | 2-[(1E,3E,5E)-5-(3-Ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-8-sulfobenzo[e]indol-3-ium-6-sulfonate |
| Molecular Weight | 954.11 |
| Molecular Formula | C44H47N3O13S4 |
| Canonical SMILES | CCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(C1=CC=CC=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)[O-])CCCCCC(=O)NCC#C)(C)C |
| InChI | InChI=1S/C44H47N3O13S4/c1-7-22-45-40(48)17-13-10-14-23-47-35-21-19-31-33(25-29(62(52,53)54)27-37(31)64(58,59)60)42(35)44(5,6)39(47)16-12-9-11-15-38-43(3,4)41-32-24-28(61(49,50)51)26-36(63(55,56)57)30(32)18-20-34(41)46(38)8-2/h1,9,11-12,15-16,18-21,24-27H,8,10,13-14,17,22-23H2,2-6H3,(H4-,45,48,49,50,51,52,53,54,55,56,57,58,59,60) |
| InChI Key | ORXCITITVUDFJM-UHFFFAOYSA-N |
| Solubility | Soluble in water, DMSO, DMF, DCM |
| Application | CuAAC & Thiol-Yne & Spontaneous Amino-Yne Click Reaction |
| Complexity | 2400 |
| Exact Mass | 953.19917326 |
| Isomeric SMILES | CCN\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(/C1=C\C=C\C=C\C4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)[O-])CCCCCC(=O)NCC#C)(C)C |
| Monoisotopic Mass | 953.19917326 |
| Topological Polar Surface Area | 289 Ų |
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