3VI
概要
| 表記: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} |
| 組成式: | C13 H14 N4 O2 |
| 電荷: | 2 |
| 化学式量: | 258.276 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium} |
| OpenEye OEToolkits | 2.0.7 | (~{N}~{E})-~{N}-[[1-[[4-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]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 | 12.01 | O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2 |
| InChIKey | InChI | 1.03 | CMMIGIRGSXYBDN-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1 |
| SMILES | CACTVS | 3.385 | ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO |
