A1L81
Summary
| Name: | 6-[2-(3,5-dinitro-4-oxidanyl-phenyl)ethanoylamino]hexanoic acid |
| Formula: | C14 H19 N3 O8 |
| Formal charge: | 2 |
| Formula weight: | 357.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | oxidanyl-oxidanylidene-[2-oxidanyl-5-[2-oxidanylidene-2-[(6-oxidanyl-6-oxidanylidene-hexyl)amino]ethyl]-3-[oxidanyl(oxidanylidene)azaniumyl]phenyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H17N3O8/c18-12(15-5-3-1-2-4-13(19)20)8-9-6-10(16(22)23)14(21)11(7-9)17(24)25/h6-7H,1-5,8H2,(H3-2,15,18,19,20,21,22,23,24,25)/p+2 |
| InChIKey | InChI | 1.06 | QPRRCFGXTFIQKQ-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+](O)=O)[N+](O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+](O)=O)[N+](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1[N+](=O)O)O)[N+](=O)O)CC(=O)NCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1[N+](=O)O)O)[N+](=O)O)CC(=O)NCCCCCC(=O)O |
