8-[[3-azanyl-9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloranyl-6-oxidanylidene-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid

Systemtic Name: 8-[[3-azanyl-9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloranyl-6-oxidanylidene-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid Openeye Name: 8-[[3-amino-9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloro-6-oxo-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid CAS Name: 8-[[3-amino-9-(2-carboxy-5-methoxycarbonylphenyl)-7-chloro-6-oxo-4-xanthenyl]methylamino]-2-quinolinecarboxylic acid IUPAC Name: 8-[[3-amino-9-(2-carboxy-5-methoxycarbonylphenyl)-7-chloro-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid Traditional Name: 8-[[3-amino-9-(5-carbomethoxy-2-carboxy-phenyl)-7-chloro-6-keto-xanthen-4-yl]methylamino]quinaldic acid Formula: C33H22ClN3O8 MolecularWeight: 623.99608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=CC(=C4CNC5=CC=CC6=C5N=C(C=C6)C(=O)O)N)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=CC(=C4CNC5=CC=CC6=C5N=C(C=C6)C(=O)O)N)Cl

InChI

InChI=1S/C33H22ClN3O8/c1-44-33(43)16-5-7-17(31(39)40)19(11-16)28-18-8-9-23(35)21(30(18)45-27-13-26(38)22(34)12-20(27)28)14-36-24-4-2-3-15-6-10-25(32(41)42)37-29(15)24/h2-13,36H,14,35H2,1H3,(H,39,40)(H,41,42)