1S5
概要
表記: | 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium |
組成式: | C19 H26 N2 O2 |
電荷: | 0 |
化学式量: | 314.422 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 | 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium |
OpenEye OEToolkits | 1.7.6 | 5-(4-azanyl-2-methyl-phenoxy)-2-hexyl-1-methyl-pyridin-4-one |
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 | O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C |
InChI | InChI | 1.03 | InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1 |
InChIKey | InChI | 1.03 | YALGUPBMXZEXMF-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C |
SMILES | CACTVS | 3.370 | CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N |