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RHB

Summary
Name:N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
Formula:C28 H31 N2 O3
Formal charge:1
Formula weight:443.557 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
OpenEye OEToolkits1.7.6[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c4ccccc4C=1c3c(OC=2C=1C=C/C(=[N+](/CC)CC)C=2)cc(cc3)N(CC)CC
InChIInChI1.03InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
InChIKeyInChI1.03CVAVMIODJQHEEH-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.370CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
SMILESCACTVS3.370CCN(CC)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](CC)CC)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O
SMILESOpenEye OEToolkits1.7.6CCN(CC)c1ccc2c(c1)OC3=CC(=[N+](CC)CC)C=CC3=C2c4ccccc4C(=O)O

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PDB entries from 2024-07-17

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