1. Primary Information
| English name: | CID 131675659 |
| CAS No.: | 63721-83-5 |
| Molecular formula: | C31H31N2NAO13S |
| Molecular weight: | 694.6 g/mol |
| SMILES: | CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)[O-])C(=C2C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)C3=CC=CC=C3S(=O)(=O)O.[Na+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5g | AR，75% | 40 | RT,避光 | in stock | - |
| Kehua Intelligence | 25g | AR，75% | 120 | RT,避光 | in stock | - |
| Kehua Intelligence | 100g | AR，75% | 400 | RT,避光 | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;2-[[5-[(E)-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetate
4.2 InChI
InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20+;
4.3 InChIKey
VFKMJZUEFSTCGQ-PXNGTKLSSA-M
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)[O-])C(=C2C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)C3=CC=CC=C3S(=O)(=O)O.[Na+]
4.5 Isomeric SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)[O-])/C(=C\2/C=C(C(=O)C(=C2)CN(CC(=O)O)CC(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O.[Na+]
