2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(4-nitrophenyl)sulfanyl-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 2-[(4-nitrophenyl)thio]-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone Traditional Name: 2-[(4-nitrophenyl)thio]-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethanone Formula: C18H21N4O3S+ MolecularWeight: 373.44934

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H20N4O3S/c23-18(14-26-17-3-1-16(2-4-17)22(24)25)21-11-9-20(10-12-21)13-15-5-7-19-8-6-15/h1-8H,9-14H2/p+1