I1X
概要
| 表記: | 4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide |
| 組成式: | C19 H23 N4 O4 |
| 電荷: | 1 |
| 化学式量: | 371.41 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1 |
| InChIKey | InChI | 1.06 | GLQZXKLUIAIZJA-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2\C=N\O |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2/C=N/O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1[N+](=O)[O-])C(=O)NCCCCC[n+]2ccccc2C=NO |
