[1-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]amino]-3-methylsulfonylsulfanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

Systemtic Name: [1-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]amino]-3-methylsulfonylsulfanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium Openeye Name: [2-[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)anilino]-1-(methylsulfonylsulfanylmethyl)-2-oxo-ethyl]-trimethyl-ammonium CAS Name: [1-[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)anilino]-3-(methylsulfonylthio)-1-oxopropan-2-yl]-trimethylammonium IUPAC Name: [1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-3-methylsulfonylsulfanyl-1-oxopropan-2-yl]-trimethylazanium Traditional Name: [2-[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)anilino]-2-keto-1-[(mesylthio)methyl]ethyl]-trimethyl-ammonium Formula: C27H27N2O8S2+ MolecularWeight: 571.64188

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H26N2O8S2/c1-29(2,3)22(14-38-39(4,35)36)26(32)28-15-5-8-18(21(11-15)27(33)34)25-19-9-6-16(30)12-23(19)37-24-13-17(31)7-10-20(24)25/h5-13,22H,14H2,1-4H3,(H2-,28,30,31,32,33,34)/p+1