KHA
概要
| 表記: | 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM |
| 組成式: | C16 H25 N2 O2 |
| 電荷: | 1 |
| 化学式量: | 277.382 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium |
| OpenEye OEToolkits | 1.5.0 | N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide |
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 | 10.04 | O=C(NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO |
| SMILES | CACTVS | 3.341 | C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO |
| InChI | InChI | 1.03 | InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1 |
| InChIKey | InChI | 1.03 | ICCNPEHLFRGOTO-UHFFFAOYSA-O |
