1-[3-(3-methyl-4-nitro-phenoxy)propyl]-4-(phenylmethyl)piperazin-1-ium

Systemtic Name: 1-[3-(3-methyl-4-nitro-phenoxy)propyl]-4-(phenylmethyl)piperazin-1-ium Openeye Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazin-4-ium CAS Name: 1-[3-(3-methyl-4-nitrophenoxy)propyl]-4-(phenylmethyl)piperazin-1-ium IUPAC Name: 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazin-4-ium Traditional Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazin-4-ium Formula: C21H28N3O3+ MolecularWeight: 370.46532

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3/c1-18-16-20(8-9-21(18)24(25)26)27-15-5-10-22-11-13-23(14-12-22)17-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3/p+1