1-(azepan-1-yl)-2-[4-(5-bromanyl-2-ethoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(5-bromanyl-2-ethoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-ethoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(5-bromo-2-ethoxyphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-ethoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C20H31BrN3O4S+ MolecularWeight: 489.44684

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C20H30BrN3O4S/c1-2-28-18-8-7-17(21)15-19(18)29(26,27)24-13-11-22(12-14-24)16-20(25)23-9-5-3-4-6-10-23/h7-8,15H,2-6,9-14,16H2,1H3/p+1