OBI
概要
| 表記: | 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME |
| 組成式: | C14 H16 N4 O3 |
| 電荷: | 2 |
| 化学式量: | 288.302 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 1,1'-(oxydimethanediyl)bis{4-[(E)-(hydroxyimino)methyl]pyridinium} |
| OpenEye OEToolkits | 1.5.0 | (NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1 |
| SMILES | CACTVS | 3.341 | ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO |
| InChI | InChI | 1.03 | InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2 |
| InChIKey | InChI | 1.03 | HIGRLDNHDGYWQJ-UHFFFAOYSA-P |
