(4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

Systemtic Name: (4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone Openeye Name: (4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(3-pyridylmethylsulfanyl)phenyl]methanone CAS Name: (4-methyl-1-piperazin-4-iumyl)-[3-nitro-4-(3-pyridinylmethylthio)phenyl]methanone IUPAC Name: (4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone Traditional Name: (4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(3-pyridylmethylthio)phenyl]methanone Formula: C18H21N4O3S+ MolecularWeight: 373.44934

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCC3=CN=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCC3=CN=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H20N4O3S/c1-20-7-9-21(10-8-20)18(23)15-4-5-17(16(11-15)22(24)25)26-13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3/p+1