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323

Summary
Name:2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate
Synonyms:5-Carboxy-N,N'-tetramethyl rhodamine
Formula:C25 H22 N2 O4
Formal charge:0
Formula weight:414.453 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-formylbenzoate
OpenEye OEToolkits1.5.02-(3-dimethylamino-6-dimethylazaniumylidene-xanthen-9-yl)-5-methanoyl-benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]C(=O)c4cc(C=O)ccc4C=1c3c(OC=2C=1C=C/C(=[N+](/C)C)C=2)cc(cc3)N(C)C
SMILES_CANONICALCACTVS3.341CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1
SMILESCACTVS3.341CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C=O
SMILESOpenEye OEToolkits1.5.0CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C=O
InChIInChI1.03InChI=1S/C25H22N2O4/c1-26(2)16-6-9-19-22(12-16)31-23-13-17(27(3)4)7-10-20(23)24(19)18-8-5-15(14-28)11-21(18)25(29)30/h5-14H,1-4H3
InChIKeyInChI1.03ZFGLYCCNMJCDCP-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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