2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]-5-isothiocyanato-benzoate

Systemtic Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]-5-isothiocyanato-benzoate Openeye Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]-5-isothiocyanato-benzoate CAS Name: 2-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]-5-isothiocyanatobenzoate IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate Traditional Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]-5-isothiocyanato-benzoate Formula: C25H21N3O3S MolecularWeight: 443.51754

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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)N=C=S)C(=O)[O-]

Isomeric SMILES

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

InChI

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