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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-phenylphenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-phenylphenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2-phenylphenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-phenylphenoxy)propan-2-ol Traditional Name: (2S)-1-(2-phenylphenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C27H31N2O4+ MolecularWeight: 447.54604

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(COC4=CC=CC=C4C5=CC=CC=C5)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](COC4=CC=CC=C4C5=CC=CC=C5)O

InChI

InChI=1S/C27H30N2O4/c30-23(19-31-25-9-5-4-8-24(25)22-6-2-1-3-7-22)18-29-14-12-28(13-15-29)17-21-10-11-26-27(16-21)33-20-32-26/h1-11,16,23,30H,12-15,17-20H2/p+1/t23-/m0/s1