1-[(4-bromanyl-2,5-dimethoxy-phenyl)methyl]-4-(phenylmethyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(4-bromanyl-2,5-dimethoxy-phenyl)methyl]-4-(phenylmethyl)sulfonyl-piperazin-1-ium Openeye Name: 1-benzylsulfonyl-4-[(4-bromo-2,5-dimethoxy-phenyl)methyl]piperazin-4-ium CAS Name: 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(phenylmethyl)sulfonylpiperazin-1-ium IUPAC Name: 1-benzylsulfonyl-4-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-benzylsulfonyl-4-(4-bromo-2,5-dimethoxy-benzyl)piperazin-4-ium Formula: C20H26BrN2O4S+ MolecularWeight: 470.40044

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)Br

Isomeric SMILES

COC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)Br

InChI

InChI=1S/C20H25BrN2O4S/c1-26-19-13-18(21)20(27-2)12-17(19)14-22-8-10-23(11-9-22)28(24,25)15-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1