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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(3-nitrophenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenoxy)propan-2-ol Traditional Name: (2S)-1-(3-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/c25-18(14-28-19-3-1-2-17(11-19)24(26)27)13-23-8-6-22(7-9-23)12-16-4-5-20-21(10-16)30-15-29-20/h1-5,10-11,18,25H,6-9,12-15H2/p+1/t18-/m0/s1