2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate; isothiocyanic acid

Systemtic Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate; isothiocyanic acid Openeye Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate; isothiocyanic acid CAS Name: 2-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]benzoate; isothiocyanic acid IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate; isothiocyanic acid Traditional Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate; isothiocyanic acid Formula: C25H23N3O3S MolecularWeight: 445.53342

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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=CC=CC=C4C(=O)[O-].C(=N)=S

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)[O-].C(=N)=S

InChI

InChI=1S/C24H22N2O3.CHNS/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;2-1-3/h5-14H,1-4H3;2H