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

Systemtic Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium chloride Openeye Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium chloride CAS Name: [9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium chloride IUPAC Name: [9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride Traditional Name: [9-(2-carboxy-5-isothiocyanato-phenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium chloride Formula: C29H30ClN3O3S MolecularWeight: 536.0848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34;/h9-17H,5-8H2,1-4H3;1H