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J0D

概要
表記:1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
別名:Thiazole orange
組成式:C19 H17 N2 S
電荷:1
化学式量:305.417 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
OpenEye OEToolkits2.0.6(2~{Z})-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C
InChIInChI1.03InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
InChIKeyInChI1.03XRXJDLHDDHBJOJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
SMILESCACTVS3.385CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.6C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccccc4S3)C
SMILESOpenEye OEToolkits2.0.6C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C

224931

件を2024-09-11に公開中

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