1-[2-(3-methyl-4-nitro-phenoxy)ethyl]-4-(phenylmethyl)piperazine-1,4-diium

Systemtic Name: 1-[2-(3-methyl-4-nitro-phenoxy)ethyl]-4-(phenylmethyl)piperazine-1,4-diium Openeye Name: 1-benzyl-4-[2-(3-methyl-4-nitro-phenoxy)ethyl]piperazine-1,4-diium CAS Name: 1-[2-(3-methyl-4-nitrophenoxy)ethyl]-4-(phenylmethyl)piperazine-1,4-diium IUPAC Name: 1-benzyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]piperazine-1,4-diium Traditional Name: 1-benzyl-4-[2-(3-methyl-4-nitro-phenoxy)ethyl]piperazine-1,4-diium Formula: C20H27N3O3+2 MolecularWeight: 357.44668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)OCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O3/c1-17-15-19(7-8-20(17)23(24)25)26-14-13-21-9-11-22(12-10-21)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3/p+2