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概要配置情報関連するPDBエントリー

HC6

概要
表記:(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
組成式:C24 H34 N2 O4
電荷:2
化学式量:414.538 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
OpenEye OEToolkits1.5.0(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4
SMILES_CANONICALCACTVS3.341C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
SMILESCACTVS3.341C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C
SMILESOpenEye OEToolkits1.5.0C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C
InChIInChI1.03InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyInChI1.03JIWUESGGKYLPPG-DNQXCXABSA-N

223532

件を2024-08-07に公開中

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