(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-ol

Systemtic Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-ol Openeye Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-(4-benzylpiperazin-4-ium-1-yl)propan-2-ol CAS Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propanol IUPAC Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-(4-benzylpiperazin-4-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-(4-benzylpiperazin-4-ium-1-yl)propan-2-ol Formula: C21H27N2O4+ MolecularWeight: 371.45008

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)CC(COC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C[C@@H](COC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C21H26N2O4/c24-18(15-25-19-6-7-20-21(12-19)27-16-26-20)14-23-10-8-22(9-11-23)13-17-4-2-1-3-5-17/h1-7,12,18,24H,8-11,13-16H2/p+1/t18-/m0/s1