phenyl 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanesulfonate CAS Name: 2-[4-(1-benzothiophen-3-ylmethyl)-1-piperazin-4-iumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanesulfonate Traditional Name: 2-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanesulfonic acid phenyl ester Formula: C21H25N2O3S2+ MolecularWeight: 417.5648

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CCS(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CCS(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C21H24N2O3S2/c24-28(25,26-19-6-2-1-3-7-19)15-14-22-10-12-23(13-11-22)16-18-17-27-21-9-5-4-8-20(18)21/h1-9,17H,10-16H2/p+1