1. Primary Information
| English name: | Heptamethine cyanine dye-1 |
| CAS No.: | 162411-29-2 |
| Molecular formula: | C42H44ClIN2 |
| Molecular weight: | 739.2 g/mol |
| SMILES: | CCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=C4CCCC(=C4Cl)C=CC5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CC)(C)C.[I-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 96% | 2800 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 96% | 4000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;iodide
4.2 InChI
InChI=1S/C42H44ClN2.HI/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;/h9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;1H/q+1;/p-1
4.3 InChIKey
CNQCCCLLXKARPK-UHFFFAOYSA-M
4.4 Canonical SMILES
CCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=C4CCCC(=C4Cl)C=CC5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CC)(C)C.[I-]
4.5 Isomeric SMILES
CCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCCC(=C4Cl)/C=C/C5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CC)(C)C.[I-]
