2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-isothiocyanato-benzoate

Systemtic Name: 2-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-5-isothiocyanato-benzoate Openeye Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-isothiocyanato-benzoate CAS Name: 2-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-5-isothiocyanatobenzoate IUPAC Name: 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate Traditional Name: 2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-isothiocyanato-benzoate Formula: C29H29N3O3S MolecularWeight: 499.62386

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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=C(C=C4)N=C=S)C(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C29H29N3O3S/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)22-12-9-19(30-18-36)15-25(22)29(33)34/h9-17H,5-8H2,1-4H3