M2O
概要
表記: | [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium |
組成式: | C19 H27 N2 O3 |
電荷: | 1 |
化学式量: | 331.429 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 | [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-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/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1 |
InChIKey | InChI | 1.06 | GQTWFQWDINXZPP-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C |
SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC |