4-(hydroxymethyl)-3-[4-[4-(methylsulfanyliminomethylidene)piperazin-4-ium-1-yl]-3-nitro-phenyl]-4,5-dihydro-1H-pyridazin-6-one

Systemtic Name: 4-(hydroxymethyl)-3-[4-[4-(methylsulfanyliminomethylidene)piperazin-4-ium-1-yl]-3-nitro-phenyl]-4,5-dihydro-1H-pyridazin-6-one Openeye Name: 4-(hydroxymethyl)-3-[4-[4-(methylsulfanyliminomethylene)piperazin-4-ium-1-yl]-3-nitro-phenyl]-4,5-dihydro-1H-pyridazin-6-one CAS Name: N-[[4-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]-1-piperazin-1-iumylidene]methylidene]methanesulfenamide IUPAC Name: 4-(hydroxymethyl)-3-[4-[4-(methylsulfanyliminomethylidene)piperazin-4-ium-1-yl]-3-nitrophenyl]-4,5-dihydro-1H-pyridazin-6-one Traditional Name: 4-methylol-3-[4-[4-[(methylthio)iminomethylene]piperazin-4-ium-1-yl]-3-nitro-phenyl]-4,5-dihydro-1H-pyridazin-6-one Formula: C17H21N6O4S+ MolecularWeight: 405.45144

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Descriptors Computed from Structure

Canonical SMILES:

CSN=C=[N+]1CCN(CC1)C2=C(C=C(C=C2)C3=NNC(=O)CC3CO)[N+](=O)[O-]

Isomeric SMILES

CSN=C=[N+]1CCN(CC1)C2=C(C=C(C=C2)C3=NNC(=O)CC3CO)[N+](=O)[O-]

InChI

InChI=1S/C17H20N6O4S/c1-28-18-11-21-4-6-22(7-5-21)14-3-2-12(8-15(14)23(26)27)17-13(10-24)9-16(25)19-20-17/h2-3,8,13,24H,4-7,9-10H2,1H3/p+1