1-(azepan-1-yl)-2-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(4-methylsulfonyl-2-nitrophenyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(4-mesyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone Formula: C19H29N4O5S+ MolecularWeight: 425.52236

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H28N4O5S/c1-29(27,28)16-6-7-17(18(14-16)23(25)26)21-12-10-20(11-13-21)15-19(24)22-8-4-2-3-5-9-22/h6-7,14H,2-5,8-13,15H2,1H3/p+1