LND
概要
| 表記: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium |
| 組成式: | C13 H16 N5 O2 |
| 電荷: | 1 |
| 化学式量: | 274.298 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 | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[2-[(~{E})-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide |
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 | c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)\C=N\O |
| InChI | InChI | 1.03 | InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1 |
| InChIKey | InChI | 1.03 | AEYBMKVDFNSVJO-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1 |
| SMILES | CACTVS | 3.385 | NC(=O)c1cc[n+](CCCn2ccnc2C=NO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[n+](ccc1C(=O)N)CCCn2ccnc2/C=N/O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[n+](ccc1C(=O)N)CCCn2ccnc2C=NO |
