N1Z
概要
| 表記: | hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| 組成式: | C13 H26 N2 O7 P2 |
| 電荷: | 0 |
| 化学式量: | 384.302 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate |
| OpenEye OEToolkits | 1.7.6 | [(1S)-2-(3-octylimidazol-3-ium-1-yl)-1-oxidanyl-1-phosphono-ethyl]-oxidanyl-phosphinate |
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-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22) |
| InChIKey | InChI | 1.03 | AZKPHAACXOXPFR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC[n+]1ccn(C[C@@](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCC[n+]1ccn(c1)C[C@@](O)(P(=O)(O)O)P(=O)(O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-] |
