1-[4-[4-[(4-bromanyl-2,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

Systemtic Name: 1-[4-[4-[(4-bromanyl-2,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[4-[4-[(4-bromo-2,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[4-[[4-[(4-bromo-2,5-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[4-[4-(4-bromo-2,5-dimethoxy-benzyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Formula: C21H26BrN2O5S+ MolecularWeight: 498.41054

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3OC)Br)OC

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3OC)Br)OC

InChI

InChI=1S/C21H25BrN2O5S/c1-15(25)16-4-6-18(7-5-16)30(26,27)24-10-8-23(9-11-24)14-17-12-21(29-3)19(22)13-20(17)28-2/h4-7,12-13H,8-11,14H2,1-3H3/p+1