A1I9A
Summary
| Name: | 2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium |
| Formula: | C12 H17 N2 O4 S2 |
| Formal charge: | 1 |
| Formula weight: | 317.404 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H16N2O4S2/c1-14(2,3)6-7-19-20-9-4-5-11(13(17)18)10(8-9)12(15)16/h4-5,8H,6-7H2,1-3H3/p+1 |
| InChIKey | InChI | 1.06 | HRJGWYMNBPLENY-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)CCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)CCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-] |
