(2R)-2-(4-methyl-2-nitro-phenoxy)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one

Systemtic Name: (2R)-2-(4-methyl-2-nitro-phenoxy)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-1-one Openeye Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methyl-2-nitro-phenoxy)propan-1-one CAS Name: (2R)-2-(4-methyl-2-nitrophenoxy)-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1-propanone IUPAC Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methyl-2-nitrophenoxy)propan-1-one Traditional Name: (2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methyl-2-nitro-phenoxy)propan-1-one Formula: C21H26N3O4+ MolecularWeight: 384.44884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC(C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)O[C@H](C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O4/c1-16-8-9-20(19(14-16)24(26)27)28-17(2)21(25)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3/p+1/t17-/m1/s1