1-(4-bromophenyl)-2-[4-[3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazine-1,4-diium-1-yl]ethanone

Systemtic Name: 1-(4-bromophenyl)-2-[4-[3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazine-1,4-diium-1-yl]ethanone Openeye Name: 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone CAS Name: 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-piperazine-1,4-diiumyl]ethanone IUPAC Name: 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone Traditional Name: 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone Formula: C22H29BrN2O3+2 MolecularWeight: 449.38126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(C[NH+]2CC[NH+](CC2)CC(=O)C3=CC=C(C=C3)Br)O

Isomeric SMILES

CC1=CC(=CC=C1)OCC(C[NH+]2CC[NH+](CC2)CC(=O)C3=CC=C(C=C3)Br)O

InChI

InChI=1S/C22H27BrN2O3/c1-17-3-2-4-21(13-17)28-16-20(26)14-24-9-11-25(12-10-24)15-22(27)18-5-7-19(23)8-6-18/h2-8,13,20,26H,9-12,14-16H2,1H3/p+2