3-[[4-(3-carboxy-1-ethyl-6-fluoranyl-4-oxidanylidene-quinolin-7-yl)-1-methyl-piperazin-1-ium-1-yl]methyl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[4-(3-carboxy-1-ethyl-6-fluoranyl-4-oxidanylidene-quinolin-7-yl)-1-methyl-piperazin-1-ium-1-yl]methyl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-7-quinolyl)-1-methyl-piperazin-1-ium-1-yl]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-7-quinolinyl)-1-methyl-1-piperazin-1-iumyl]methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[4-(3-carboxy-1-ethyl-6-fluoro-4-keto-7-quinolyl)-1-methyl-piperazin-1-ium-1-yl]methyl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C31H33FN5O7S2+ MolecularWeight: 670.751423

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[N+](CC3)(C)CC4=C(N5C(C(C5=O)NC(=O)CC6=CC=CS6)SC4)C(=O)O)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[N+](CC3)(C)CC4=C(N5C(C(C5=O)NC(=O)CC6=CC=CS6)SC4)C(=O)O)F)C(=O)O

InChI

InChI=1S/C31H32FN5O7S2/c1-3-34-14-20(30(41)42)27(39)19-12-21(32)23(13-22(19)34)35-6-8-37(2,9-7-35)15-17-16-46-29-25(28(40)36(29)26(17)31(43)44)33-24(38)11-18-5-4-10-45-18/h4-5,10,12-14,25,29H,3,6-9,11,15-16H2,1-2H3,(H2-,33,38,41,42,43,44)/p+1