| SpectraBase Compound ID | 7c4Hx1N47hA |
|---|---|
| InChI | InChI=1S/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 |
| InChIKey | BOXAUJCFZBSNKZ-UHFFFAOYSA-L |
| Mol Weight | 706.73553856 g/mol |
| Molecular Formula | C34H32N2Na2O8S2 |
| Exact Mass | 706.139547 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | F7yZP2828Op |
|---|---|
| Name | Acid green 27 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.139546898 u |
| Formula | C34H32N2Na2O8S2 |
| InChI | InChI=1S/C34H34N2O8S2.2Na/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44;;/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 |
| InChIKey | BOXAUJCFZBSNKZ-UHFFFAOYSA-L |
| Molecular Weight | 706.736 g/mol |
| SMILES | [Na+].C12=C(C(=O)C=3C(C2=O)=CC=CC3)C(NC2=C(S([O-])(=O)=O)C=C(C=C2)CCCC)=CC=C1NC1=C(S([O-])(=O)=O)C=C(C=C1)CCCC.[Na+] |
| Spectrum/Structure Validation Score (Raman) | 0.857755 |