1-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium Openeye Name: 1-[(3-benzyloxy-4-methoxy-phenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium CAS Name: 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[[4-(methylthio)phenyl]methyl]piperazin-4-ium IUPAC Name: 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3-benzoxy-4-methoxy-benzyl)-4-[4-(methylthio)benzyl]piperazin-4-ium Formula: C27H33N2O2S+ MolecularWeight: 449.62812

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN2CC[NH+](CC2)CC3=CC=C(C=C3)SC)OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C=C(C=C1)CN2CC[NH+](CC2)CC3=CC=C(C=C3)SC)OCC4=CC=CC=C4

InChI

InChI=1S/C27H32N2O2S/c1-30-26-13-10-24(18-27(26)31-21-23-6-4-3-5-7-23)20-29-16-14-28(15-17-29)19-22-8-11-25(32-2)12-9-22/h3-13,18H,14-17,19-21H2,1-2H3/p+1