1. Primary Information
| English name: | 2-(7-(1-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate |
| CAS No.: | 477908-53-5 |
| Molecular formula: | C39H45N3O10S2 |
| Molecular weight: | 779.9 g/mol |
| SMILES: | CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 95% | 328 | -20℃ | in stock | - |
| Kehua Intelligence | 5mg | 95% | 800 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 95% | 2400 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 95% | 5440 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2Z)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChI
InChI=1S/C39H45N3O10S2/c1-6-40-31-20-18-27(53(46,47)48)25-29(31)38(2,3)33(40)15-11-8-7-9-12-16-34-39(4,5)30-26-28(54(49,50)51)19-21-32(30)41(34)24-14-10-13-17-37(45)52-42-35(43)22-23-36(42)44/h7-9,11-12,15-16,18-21,25-26H,6,10,13-14,17,22-24H2,1-5H3,(H-,46,47,48,49,50,51)
4.3 InChIKey
ROGODJHHEBREAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
4.5 Isomeric SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
