(4-methylsulfanyl-3-nitro-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

Systemtic Name: (4-methylsulfanyl-3-nitro-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Openeye Name: (4-methylsulfanyl-3-nitro-phenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone CAS Name: [4-(methylthio)-3-nitrophenyl]-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methanone IUPAC Name: (4-methylsulfanyl-3-nitrophenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Traditional Name: [4-(methylthio)-3-nitro-phenyl]-(4-pyridin-1-ium-2-ylpiperazino)methanone Formula: C17H19N4O3S+ MolecularWeight: 359.42276

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C17H18N4O3S/c1-25-15-6-5-13(12-14(15)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3/p+1