1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium

Systemtic Name: 1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium Openeye Name: 1-[(3-bromo-4-methoxy-phenyl)methyl]-4-pyridin-1-ium-2-yl-piperazin-1-ium CAS Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(2-pyridin-1-iumyl)piperazin-1-ium IUPAC Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium Traditional Name: 1-(3-bromo-4-methoxy-benzyl)-4-pyridin-1-ium-2-yl-piperazin-1-ium Formula: C17H22BrN3O+2 MolecularWeight: 364.28008

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)Br

InChI

InChI=1S/C17H20BrN3O/c1-22-16-6-5-14(12-15(16)18)13-20-8-10-21(11-9-20)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3/p+2