2NG
Summary
| Name: | 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid |
| Formula: | C25 H19 N3 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 585.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-methyl-3-[(3-nitrophenyl)carbonylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38) |
| InChIKey | InChI | 1.03 | HRJXRQKWGJTVEE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O |
