7-[4-[1-(1-adamantyl)ethylcarbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylate

Systemtic Name: 7-[4-[1-(1-adamantyl)ethylcarbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylate Openeye Name: 7-[4-[1-(1-adamantyl)ethylcarbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylate CAS Name: 7-[4-[[1-(1-adamantyl)ethylamino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylate IUPAC Name: 7-[4-[1-(1-adamantyl)ethylcarbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate Traditional Name: 7-[4-[1-(1-adamantyl)ethylthiocarbamoyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylate Formula: C29H37FN4O3S MolecularWeight: 540.692483

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)[NH+]3CCN(CC3)C(=S)NC(C)C45CC6CC(C4)CC(C6)C5)F)C(=O)[O-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)[NH+]3CCN(CC3)C(=S)NC(C)C45CC6CC(C4)CC(C6)C5)F)C(=O)[O-]

InChI

InChI=1S/C29H37FN4O3S/c1-3-32-16-22(27(36)37)26(35)21-11-23(30)25(12-24(21)32)33-4-6-34(7-5-33)28(38)31-17(2)29-13-18-8-19(14-29)10-20(9-18)15-29/h11-12,16-20H,3-10,13-15H2,1-2H3,(H,31,38)(H,36,37)