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

Systemtic Name: 5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate Openeye Name: 5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate CAS Name: 5-[[2-(2-carboxyethyldisulfanyl)ethylamino]-oxomethyl]-2-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]benzoate IUPAC Name: 5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate Traditional Name: 5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate Formula: C30H31N3O6S2 MolecularWeight: 593.71364

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

InChI

InChI=1S/C30H31N3O6S2/c1-32(2)19-6-9-22-25(16-19)39-26-17-20(33(3)4)7-10-23(26)28(22)21-8-5-18(15-24(21)30(37)38)29(36)31-12-14-41-40-13-11-27(34)35/h5-10,15-17H,11-14H2,1-4H3,(H2-,31,34,35,36,37,38)