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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2-nitrophenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol Traditional Name: (2S)-1-(2-nitrophenoxy)-3-(4-piperonylpiperazin-4-ium-1-yl)propan-2-ol Formula: C21H26N3O6+ MolecularWeight: 416.44764

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(COC4=CC=CC=C4[N+](=O)[O-])O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](COC4=CC=CC=C4[N+](=O)[O-])O

InChI

InChI=1S/C21H25N3O6/c25-17(14-28-19-4-2-1-3-18(19)24(26)27)13-23-9-7-22(8-10-23)12-16-5-6-20-21(11-16)30-15-29-20/h1-6,11,17,25H,7-10,12-15H2/p+1/t17-/m0/s1