(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)propan-1-one

Systemtic Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)propan-1-one Openeye Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)propan-1-one CAS Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(4-nitrophenyl)-1-propanone IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)propan-1-one Traditional Name: (2R)-2-(4-nitrophenyl)-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H24N3O5+ MolecularWeight: 398.43236

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[C@H](C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23N3O5/c1-15(17-3-5-18(6-4-17)24(26)27)21(25)23-10-8-22(9-11-23)13-16-2-7-19-20(12-16)29-14-28-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1/t15-/m1/s1