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IDB

Summary
Name:3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID
Synonyms:3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)
Formula:C20 H14 I6 N2 O6
Formal charge:0
Formula weight:1139.762 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)
OpenEye OEToolkits1.5.03-[[6-[(3-carboxy-2,4,6-triiodo-phenyl)amino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1c(I)c(c(I)cc1I)C(=O)O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I
SMILES_CANONICALCACTVS3.341OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
SMILESCACTVS3.341OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I
SMILES_CANONICALOpenEye OEToolkits1.5.0c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I
SMILESOpenEye OEToolkits1.5.0c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I
InChIInChI1.03InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyInChI1.03FFINMCNLQNTKLU-UHFFFAOYSA-N

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건을2024-07-17부터공개중

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