1-[4-(5-methyl-2-nitro-phenoxy)butyl]-4-(phenylmethyl)piperazine-1,4-diium

Systemtic Name: 1-[4-(5-methyl-2-nitro-phenoxy)butyl]-4-(phenylmethyl)piperazine-1,4-diium Openeye Name: 1-benzyl-4-[4-(5-methyl-2-nitro-phenoxy)butyl]piperazine-1,4-diium CAS Name: 1-[4-(5-methyl-2-nitrophenoxy)butyl]-4-(phenylmethyl)piperazine-1,4-diium IUPAC Name: 1-benzyl-4-[4-(5-methyl-2-nitrophenoxy)butyl]piperazine-1,4-diium Traditional Name: 1-benzyl-4-[4-(5-methyl-2-nitro-phenoxy)butyl]piperazine-1,4-diium Formula: C22H31N3O3+2 MolecularWeight: 385.49984

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3/c1-19-9-10-21(25(26)27)22(17-19)28-16-6-5-11-23-12-14-24(15-13-23)18-20-7-3-2-4-8-20/h2-4,7-10,17H,5-6,11-16,18H2,1H3/p+2