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

Systemtic Name: 1-ethylsulfonyl-4-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]piperazin-4-ium Openeye Name: 1-[(3-benzyloxy-4-methoxy-phenyl)methyl]-4-ethylsulfonyl-piperazin-1-ium CAS Name: 1-ethylsulfonyl-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-ethylsulfonyl-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3-benzoxy-4-methoxy-benzyl)-4-esyl-piperazin-1-ium Formula: C21H29N2O4S+ MolecularWeight: 405.53096

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC[NH+](CC1)CC2=CC(=C(C=C2)OC)OCC3=CC=CC=C3

Isomeric SMILES

CCS(=O)(=O)N1CC[NH+](CC1)CC2=CC(=C(C=C2)OC)OCC3=CC=CC=C3

InChI

InChI=1S/C21H28N2O4S/c1-3-28(24,25)23-13-11-22(12-14-23)16-19-9-10-20(26-2)21(15-19)27-17-18-7-5-4-6-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3/p+1