1-ethyl-6-fluoranyl-7-(4-methylpiperazin-4-ium-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid; methyl sulfate; dihydrate

Systemtic Name: 1-ethyl-6-fluoranyl-7-(4-methylpiperazin-4-ium-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid; methyl sulfate; dihydrate Openeye Name: 1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylic acid; methyl sulfate; dihydrate CAS Name: 1-ethyl-6-fluoro-7-(4-methyl-1-piperazin-4-iumyl)-4-oxo-3-quinolinecarboxylic acid; methyl sulfate; dihydrate IUPAC Name: 1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylic acid; methyl sulfate; dihydrate Traditional Name: 1-ethyl-6-fluoro-4-keto-7-(4-methylpiperazin-4-ium-1-yl)quinoline-3-carboxylic acid; methyl sulfate; dihydrate Formula: C18H28FN3O9S MolecularWeight: 481.493023

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[NH+](CC3)C)F)C(=O)O.COS(=O)(=O)[O-].O.O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[NH+](CC3)C)F)C(=O)O.COS(=O)(=O)[O-].O.O

InChI

InChI=1S/C17H20FN3O3.CH4O4S.2H2O/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5-6(2,3)4;;/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4);2*1H2