1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-(phenylsulfonyl)piperazin-1-ium

Systemtic Name: 1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-(phenylsulfonyl)piperazin-1-ium Openeye Name: 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxy-phenyl)methyl]piperazin-4-ium CAS Name: 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-besyl-4-(5-bromo-2-methoxy-benzyl)piperazin-4-ium Formula: C18H22BrN2O3S+ MolecularWeight: 426.34788

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21BrN2O3S/c1-24-18-8-7-16(19)13-15(18)14-20-9-11-21(12-10-20)25(22,23)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3/p+1