prop-2-enyl (6R,7R)-3-[4-(1-ethyl-6-fluoranyl-4-oxidanylidene-3-prop-2-enoxycarbonyl-quinolin-7-yl)-1-methyl-piperazin-1-ium-1-yl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

Systemtic Name: prop-2-enyl (6R,7R)-3-[4-(1-ethyl-6-fluoranyl-4-oxidanylidene-3-prop-2-enoxycarbonyl-quinolin-7-yl)-1-methyl-piperazin-1-ium-1-yl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Openeye Name: allyl (6R,7R)-3-[4-(3-allyloxycarbonyl-1-ethyl-6-fluoro-4-oxo-7-quinolyl)-1-methyl-piperazin-1-ium-1-yl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide CAS Name: (6R,7R)-3-[4-[1-ethyl-6-fluoro-4-oxo-3-[oxo(prop-2-enoxy)methyl]-7-quinolinyl]-1-methyl-1-piperazin-1-iumyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid prop-2-enyl ester iodide IUPAC Name: prop-2-enyl (6R,7R)-3-[4-(1-ethyl-6-fluoro-4-oxo-3-prop-2-enoxycarbonylquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide Traditional Name: (6R,7R)-3-[4-(3-allyloxycarbonyl-1-ethyl-6-fluoro-4-keto-7-quinolyl)-1-methyl-piperazin-1-ium-1-yl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid allyl ester iodide Formula: C36H39FIN5O7S2 MolecularWeight: 863.757033

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[N+](CC3)(C)C4=C(N5C(C(C5=O)NC(=O)CC6=CC=CS6)SC4)C(=O)OCC=C)F)C(=O)OCC=C.[I-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[N+](CC3)(C)C4=C(N5[C@@H]([C@@H](C5=O)NC(=O)CC6=CC=CS6)SC4)C(=O)OCC=C)F)C(=O)OCC=C.[I-]

InChI

InChI=1S/C36H38FN5O7S2.HI/c1-5-14-48-35(46)24-20-39(7-3)26-19-27(25(37)18-23(26)32(24)44)40-10-12-42(4,13-11-40)28-21-51-34-30(38-29(43)17-22-9-8-16-50-22)33(45)41(34)31(28)36(47)49-15-6-2;/h5-6,8-9,16,18-20,30,34H,1-2,7,10-15,17,21H2,3-4H3;1H/t30-,34-;/m1./s1