X87
Summary
| Name: | 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| Formula: | C16 H20 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 344.368 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
| OpenEye OEToolkits | 1.7.0 | 4-(3-azanylpropylamino)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c2c(NCCCN)cc(NCc1cccnc1)c(C(=O)N)c2 |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O |
| SMILES | CACTVS | 3.370 | NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN |
| InChI | InChI | 1.03 | InChI=1S/C16H20N6O3/c17-4-2-6-20-14-8-13(21-10-11-3-1-5-19-9-11)12(16(18)23)7-15(14)22(24)25/h1,3,5,7-9,20-21H,2,4,6,10,17H2,(H2,18,23) |
| InChIKey | InChI | 1.03 | RAPSXQPDFJOVLN-UHFFFAOYSA-N |
