OM3
概要
| 表記: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM |
| 組成式: | C25 H31 N2 O5 |
| 電荷: | 1 |
| 化学式量: | 439.524 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 | (4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl]-methyl-azanium |
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 | 1.06 | InChI=1S/C25H30N2O5/c1-27(15-19-11-12-21-23(32-16-31-21)22(19)25(29)30)14-18-9-5-6-10-20(18)24(28)26-13-17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,26,28)(H,29,30)/p+1 |
| InChIKey | InChI | 1.06 | STKSSLWZOAVRQS-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4 |
