1-(azepan-1-yl)-2-[4-(4-methyl-3-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(4-methyl-3-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-methyl-3-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(4-methyl-3-nitro-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C19H29N4O5S+ MolecularWeight: 425.52236

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

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