1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium

Systemtic Name: 1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium Openeye Name: 1-[(3-bromo-4-methoxy-phenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium CAS Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium IUPAC Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium Traditional Name: 1-(3-bromo-4-methoxy-benzyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-ium Formula: C21H26BrN2O4+ MolecularWeight: 450.34614

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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)OC)OCO4)Br

Isomeric SMILES

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

InChI

InChI=1S/C21H25BrN2O4/c1-25-18-4-3-15(9-17(18)22)12-23-5-7-24(8-6-23)13-16-10-19(26-2)21-20(11-16)27-14-28-21/h3-4,9-11H,5-8,12-14H2,1-2H3/p+1