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

Systemtic Name: 1-[3-(3-methyl-4-nitro-phenoxy)propyl]-4-(phenylmethyl)piperazine-1,4-diium Openeye Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazine-1,4-diium CAS Name: 1-[3-(3-methyl-4-nitrophenoxy)propyl]-4-(phenylmethyl)piperazine-1,4-diium IUPAC Name: 1-benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine-1,4-diium Traditional Name: 1-benzyl-4-[3-(3-methyl-4-nitro-phenoxy)propyl]piperazine-1,4-diium Formula: C21H29N3O3+2 MolecularWeight: 371.47326

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=C(C=CC(=C1)OCCC[NH+]2CC[NH+](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+2