1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium

Systemtic Name: 1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium Openeye Name: 1-[(5-bromo-2-methoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium CAS Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[4-(methylthio)phenyl]methyl]piperazine-1,4-diium IUPAC Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium Traditional Name: 1-(5-bromo-2-methoxy-benzyl)-4-[4-(methylthio)benzyl]piperazine-1,4-diium Formula: C20H27BrN2OS+2 MolecularWeight: 423.41018

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)SC

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C20H25BrN2OS/c1-24-20-8-5-18(21)13-17(20)15-23-11-9-22(10-12-23)14-16-3-6-19(25-2)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2