3-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbamothioyloxy]-4-(trimethylazaniumyl)butanoate

Systemtic Name: 3-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbamothioyloxy]-4-(trimethylazaniumyl)butanoate Openeye Name: 3-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbamothioyloxy]-4-(trimethylammonio)butanoate CAS Name: 3-[[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)anilino]-sulfanylidenemethoxy]-4-(trimethylammonio)butanoate IUPAC Name: 3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioyloxy]-4-(trimethylazaniumyl)butanoate Traditional Name: 3-[[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)phenyl]thiocarbamoyloxy]-4-(trimethylammonio)butyrate Formula: C28H26N2O8S MolecularWeight: 550.57964

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(CC(=O)[O-])OC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

C[N+](C)(C)CC(CC(=O)[O-])OC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C28H26N2O8S/c1-30(2,3)14-18(13-25(33)34)37-28(39)29-15-4-7-19(22(10-15)27(35)36)26-20-8-5-16(31)11-23(20)38-24-12-17(32)6-9-21(24)26/h4-12,18H,13-14H2,1-3H3,(H3-,29,31,32,33,34,35,36,39)