種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O |
SMILES | CACTVS | 3.341 | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) |
InChIKey | InChI | 1.03 | MRUAUOIMASANKQ-UHFFFAOYSA-N |