Account IR-34
- Catalog No. :
- ACMVAE668
- CAS No. :
- 1895075-93-0
- Molecular Formula :
- C48H62BrClN4O6
- Molecular Weight :
- 906.40
IUPAC Name:1-(6-(((S)-1-carboxyethyl)amino)-6-oxohexyl)-2-((E)-2-((E)-3-(2-((E)-1-(6-(((S)-1-carboxyethyl)amino)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-3H-indol-1-ium bromide
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Product Information
| Product Name | IR-34 |
|---|---|
| IUPAC Name | 1-(6-(((S)-1-carboxyethyl)amino)-6-oxohexyl)-2-((E)-2-((E)-3-(2-((E)-1-(6-(((S)-1-carboxyethyl)amino)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-3H-indol-1-ium bromide |
| Molecular Formula | C48H62BrClN4O6 |
| Molecular Weight | 906.40 |
| SMILES | C(CCCCC(N[C@H](C(O)=O)C)=O)N1C=2C(C(C)(C)C1=CC=C3C(Cl)=C(C=CC4=[N+](CCCCCC(N[C@H](C(O)=O)C)=O)C=5C(C4(C)C)=CC=CC5)CCC3)=CC=CC2.[Br-] |
| InChI Key | WEBBDXYPCUMOOU-MLGYITDRSA-N |
| Synonym | (2S)-2-[6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoylamino]propanoic acid;(2S)-2-[6-[2-[2-[3-[2-[1-[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoylamino]propanoic acid;1-(6-(((S)-1-Carboxyethyl)amino)-6-oxohexyl)-2-(2-(3-(2-(1-(6-(((S)-1-carboxyethyl)amino)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-3H-indol-1-ium bromide;CID 176419004 |
| CAS No. | 1895075-93-0 |
Synthetic Route by SureRoute
2. ACMVAE668 Molecular Building Block Synthetic Route
IR-58
2-(2-(2-Chloro-3-(2-(1-(11-((2-methoxy-2-oxoethyl)amino)-11-oxoundecyl)-3,3-dimethylindolin-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-1-(11-((2-methoxy-2-oxoethyl)amino)-11-oxoundecyl)-3,3-dimethyl-3H-indol-1-ium
1-(5-Carboxypentyl)-2-(2-(3-(2-(1-(5-carboxypentyl)-3,3-dimethylindolin-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-3H-indol-1-ium bromide