[9-[2-carboxy-4-(2-methylsulfonylsulfanylethylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[2-carboxy-4-(2-methylsulfonylsulfanylethylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[2-carboxy-4-(2-methylsulfonylsulfanylethylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[2-carboxy-4-[[2-(methylsulfonylthio)ethylamino]-oxomethyl]phenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[2-carboxy-4-(2-methylsulfonylsulfanylethylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[2-carboxy-4-[2-(mesylthio)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C28H30N3O6S2+ MolecularWeight: 568.6843

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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)/p+1