1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-bromanyl-4-methoxy-phenyl)methyl]piperazin-4-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-bromanyl-4-methoxy-phenyl)methyl]piperazin-4-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-bromo-4-methoxy-phenyl)methyl]piperazin-4-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3-bromo-4-methoxy-benzyl)-4-piperonyl-piperazin-1-ium Formula: C20H24BrN2O3+ MolecularWeight: 420.32016

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)Br

InChI

InChI=1S/C20H23BrN2O3/c1-24-18-4-2-15(10-17(18)21)12-22-6-8-23(9-7-22)13-16-3-5-19-20(11-16)26-14-25-19/h2-5,10-11H,6-9,12-14H2,1H3/p+1