3IQ
概要
| 表記: | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium |
| 組成式: | C13 H16 N3 |
| 電荷: | 1 |
| 化学式量: | 214.286 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 | (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{R})-3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-pyrrolo[2,3-b]pyridine |
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 | CC1C=C(C[NH2+]C1)c1c[NH]c2ncccc21 |
| InChI | InChI | 1.03 | InChI=1S/C13H15N3/c1-9-5-10(7-14-6-9)12-8-16-13-11(12)3-2-4-15-13/h2-5,8-9,14H,6-7H2,1H3,(H,15,16)/p+1/t9-/m1/s1 |
| InChIKey | InChI | 1.03 | HNDPIXZRQWKEFZ-SECBINFHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1C[NH2+]CC(=C1)c2c[nH]c3ncccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3 |
