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ICG-alkyne
| Catalog | CCR1622335414 |
| CAS | 1622335-41-4 |
| Synonyms | 4-(2-(7-(1,1-Dimethyl-3-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate |
| IUPAC Name | 4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-Dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate |
| Molecular Weight | 768.03 |
| Molecular Formula | C48H53N3O4S |
| Canonical SMILES | CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C |
| InChI | InChI=1S/C48H53N3O4S/c1-6-32-49-44(52)27-13-10-18-33-50-40-30-28-36-21-14-16-23-38(36)45(40)47(2,3)42(50)25-11-8-7-9-12-26-43-48(4,5)46-39-24-17-15-22-37(39)29-31-41(46)51(43)34-19-20-35-56(53,54)55/h1,7-9,11-12,14-17,21-26,28-31H,10,13,18-20,27,32-35H2,2-5H3,(H-,49,52,53,54,55) |
| InChI Key | XXTDAEMDSXMISJ-UHFFFAOYSA-N |
| Application | SPAAC & SPANC Click Reaction |
| Complexity | 1670 |
| Exact Mass | 767.37567835 |
| Isomeric SMILES | CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C |
| Monoisotopic Mass | 767.37567835 |
| Topological Polar Surface Area | 101Ų |
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