1. Primary Information
| English name: | (2E)-2-[(2E,4E)-5-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate |
| CAS No.: | 1621101-43-6 |
| Molecular formula: | C36H46N6O7S2 |
| Molecular weight: | 738.9 g/mol |
| SMILES: | CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCCN=[N+]=[N-])(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 2800 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E)-2-[(2E,4E)-5-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
4.2 InChI
InChI=1S/C36H46N6O7S2/c1-6-41-30-19-17-26(50(44,45)46)24-28(30)35(2,3)32(41)14-9-7-10-15-33-36(4,5)29-25-27(51(47,48)49)18-20-31(29)42(33)23-12-8-11-16-34(43)38-21-13-22-39-40-37/h7,9-10,14-15,17-20,24-25H,6,8,11-13,16,21-23H2,1-5H3,(H2-,38,43,44,45,46,47,48,49)
4.3 InChIKey
LSISYTNZXRYXJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCCN=[N+]=[N-])(C)C
4.5 Isomeric SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCCN=[N+]=[N-])(C)C
