2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-phenylpropyl)-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-1-(3-phenylpropyl)-4-(piazthiol-5-ylmethyl)piperazin-1-ium-2-yl]ethanol Formula: C22H29N4OS+ MolecularWeight: 397.55686

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC([NH+]1CCCC2=CC=CC=C2)CCO)CC3=CC4=NSN=C4C=C3

Isomeric SMILES

C1CN(C[C@@H]([NH+]1CCCC2=CC=CC=C2)CCO)CC3=CC4=NSN=C4C=C3

InChI

InChI=1S/C22H28N4OS/c27-14-10-20-17-25(16-19-8-9-21-22(15-19)24-28-23-21)12-13-26(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,4,7,10-14,16-17H2/p+1/t20-/m0/s1