2-(4-bromanylphenoxy)-1-[4-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-bromanylphenoxy)-1-[4-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[(3-benzyloxy-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]-2-(4-bromophenoxy)ethanone CAS Name: 2-(4-bromophenoxy)-1-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(4-bromophenoxy)-1-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-(3-benzoxy-4-methoxy-benzyl)piperazin-4-ium-1-yl]-2-(4-bromophenoxy)ethanone Formula: C27H30BrN2O4+ MolecularWeight: 526.4421

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)COC3=CC=C(C=C3)Br)OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=O)COC3=CC=C(C=C3)Br)OCC4=CC=CC=C4

InChI

InChI=1S/C27H29BrN2O4/c1-32-25-12-7-22(17-26(25)34-19-21-5-3-2-4-6-21)18-29-13-15-30(16-14-29)27(31)20-33-24-10-8-23(28)9-11-24/h2-12,17H,13-16,18-20H2,1H3/p+1