Q3J
概要
| 表記: | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one |
| 組成式: | C16 H20 B F2 N3 O |
| 電荷: | 0 |
| 化学式量: | 319.157 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3 |
| InChIKey | InChI | 1.03 | OOEJBECJAKZKRT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C |
| SMILES | CACTVS | 3.385 | CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(c2cc(ccc2C=C3[N+]1=C(N(C3=O)C)C)N(CC)CC)(F)F |
