JF2
概要
| 表記: | (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium |
| 組成式: | C14 H26 N |
| 電荷: | 1 |
| 化学式量: | 208.363 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 | (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium |
| OpenEye OEToolkits | 1.7.6 | (1R,8R,9aS)-1,9a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium |
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 | C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | XJMHVRNRJICXTC-MCIONIFRSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CCC[NH+]2CC[C@H](C[C@@]12C)C(C)=C |
| SMILES | CACTVS | 3.370 | C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CCC[NH+]2[C@]1(C[C@@H](CC2)C(=C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC[NH+]2C1(CC(CC2)C(=C)C)C |
