1. Primary Information
| English name: | (2Z)-2-[(E)-3-[3-(5-Carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate |
| CAS No.: | 1284240-77-2 |
| Molecular formula: | C39H42N2O14S4 |
| Molecular weight: | 891.0 g/mol |
| SMILES: | CCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)O)C(C1=CC=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O)(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 95% | 1920 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2Z)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
4.2 InChI
InChI=1S/C39H42N2O14S4/c1-6-40-29-16-14-25-27(19-23(56(44,45)46)21-31(25)58(50,51)52)36(29)38(2,3)33(40)11-10-12-34-39(4,5)37-28-20-24(57(47,48)49)22-32(59(53,54)55)26(28)15-17-30(37)41(34)18-9-7-8-13-35(42)43/h10-12,14-17,19-22H,6-9,13,18H2,1-5H3,(H4-,42,43,44,45,46,47,48,49,50,51,52,53,54,55)
4.3 InChIKey
SMRJSACRIKPVSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)O)C(C1=CC=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O)(C)C
4.5 Isomeric SMILES
CCN\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)O)C(/C1=C/C=C/C4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O)(C)C
