Account Sodium 4-(2-(2-(3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-((4-isothiocyanatophenyl)thio)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate
- Catalog No. :
- ACFOJZ450
- CAS No. :
- 152111-91-6
- Molecular Formula :
- C45H50N3NaO6S4
- Molecular Weight :
- 880.17
IUPAC Name:sodium 4-(2-(2-(3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-((4-isothiocyanatophenyl)thio)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate
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Product Information
| Product Name | Sodium 4-(2-(2-(3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-((4-isothiocyanatophenyl)thio)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate |
|---|---|
| IUPAC Name | sodium 4-(2-(2-(3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)-2-((4-isothiocyanatophenyl)thio)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate |
| MDL No. | MFCD01862952 |
| Molecular Formula | C45H50N3NaO6S4 |
| Molecular Weight | 880.17 |
| SMILES | CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])C4=C(C=CC=C4)C3(C)C)=C2SC2=CC=C(N=C=S)C=C2)N(CCCCS(=O)(=O)[O-])C2=C1C=CC=C2.[Na+] |
| InChI Key | URQBXUCJHTXMKS-UHFFFAOYSA-M |
| Synonym | NIR-797-ITC |
| CAS No. | 152111-91-6 |
| PubChem CID | 16220153 |
Synthetic Route by SureRoute
2. ACFOJZ450 Molecular Building Block Synthetic Route
2-(2-(2-((4-Aminophenyl)thio)-3-(2-(1-ethyl-3,3-dimethylindolin-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium
2-((E)-2-((E)-3-(2-((E)-3,3-dimethyl-1-propylindolin-2-ylidene)ethylidene)-2-(phenylthio)cyclohex-1-en-1-yl)vinyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium perchlorate
Potassium 2-((E)-2-((E)-2-((4-(4-carboxybutanamido)phenyl)thio)-3-(2-((E)-1-(hex-5-yn-1-yl)-3,3-dimethyl-5-sulfonatoindolin-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-1-(hex-5-yn-1-yl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate