3-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-(1-benzothiophen-3-ylmethyl)-1-piperazin-4-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]propane-1-sulfonate Formula: C16H22N2O3S2 MolecularWeight: 354.48748

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C16H22N2O3S2/c19-23(20,21)11-3-6-17-7-9-18(10-8-17)12-14-13-22-16-5-2-1-4-15(14)16/h1-2,4-5,13H,3,6-12H2,(H,19,20,21)