P86
概要
| 表記: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL |
| 組成式: | C16 H24 I2 N2 O |
| 電荷: | 0 |
| 化学式量: | 514.184 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 | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol |
| OpenEye OEToolkits | 1.9.2 | 2-[[4-(diethylamino)piperidin-1-yl]methyl]-4,6-bis(iodanyl)phenol |
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 | Ic1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C16H24I2N2O/c1-3-20(4-2)14-5-7-19(8-6-14)11-12-9-13(17)10-15(18)16(12)21/h9-10,14,21H,3-8,11H2,1-2H3 |
| InChIKey | InChI | 1.03 | YZPXNEXVQURJCE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O |
| SMILES | CACTVS | 3.385 | CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)I |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)I |
