8PH
概要
表記: | hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate |
組成式: | C15 H30 N2 O7 P2 |
電荷: | 0 |
化学式量: | 412.355 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 [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate |
OpenEye OEToolkits | 1.7.6 | [2-(3-decylimidazol-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)CCCCCCCCCC |
InChI | InChI | 1.03 | InChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24) |
InChIKey | InChI | 1.03 | HGWZIIXYBMYRRK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCC[n+]1ccn(C[C@](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
SMILES | CACTVS | 3.370 | CCCCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-] |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-] |