[9-(2-carboxy-5-isothiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium chloride

Systemtic Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium chloride Openeye Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium chloride CAS Name: [9-(2-carboxy-5-isothiocyanatophenyl)-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium chloride IUPAC Name: [9-(2-carboxy-5-isothiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride Traditional Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium chloride Formula: C25H22ClN3O3S MolecularWeight: 479.97848

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)O.[Cl-]

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)O.[Cl-]

InChI

InChI=1S/C25H21N3O3S.ClH/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30;/h5-13H,1-4H3;1H