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

Systemtic Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]-5-(2-methylsulfonylsulfanylethylcarbamoyl)benzoate Openeye Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]-5-(2-methylsulfonylsulfanylethylcarbamoyl)benzoate CAS Name: 2-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]-5-[[2-(methylsulfonylthio)ethylamino]-oxomethyl]benzoate IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2-methylsulfonylsulfanylethylcarbamoyl)benzoate Traditional Name: 2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]-5-[2-(mesylthio)ethylcarbamoyl]benzoate Formula: C28H29N3O6S2 MolecularWeight: 567.67636

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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)C(=O)NCCSS(=O)(=O)C)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)C(=O)NCCSS(=O)(=O)C)C(=O)[O-]

InChI

InChI=1S/C28H29N3O6S2/c1-30(2)18-7-10-21-24(15-18)37-25-16-19(31(3)4)8-11-22(25)26(21)20-9-6-17(14-23(20)28(33)34)27(32)29-12-13-38-39(5,35)36/h6-11,14-16H,12-13H2,1-5H3,(H-,29,32,33,34)