[9-(2-carboxy-4-thiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium chloride

Systemtic Name: [9-(2-carboxy-4-thiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium chloride Openeye Name: [9-(2-carboxy-4-thiocyanato-phenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium chloride CAS Name: [9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium chloride IUPAC Name: [9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride Traditional Name: [9-(2-carboxy-4-thiocyanato-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=C(C=C4)SC#N)C(=O)O.[Cl-]

Isomeric SMILES

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

InChI

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