1-[(2-methoxy-5-methyl-phenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium

Systemtic Name: 1-[(2-methoxy-5-methyl-phenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Openeye Name: 1-[(2-methoxy-5-methyl-phenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium CAS Name: 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium IUPAC Name: 1-[(2-methoxy-5-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Traditional Name: 1-(2-methoxy-5-methyl-benzyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Formula: C22H29N3O5+2 MolecularWeight: 415.48276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC1=CC(=C(C=C1)OC)C[NH+]2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C22H27N3O5/c1-16-3-4-21(28-2)17(9-16)12-23-5-7-24(8-6-23)13-18-10-20(25(26)27)11-19-14-29-15-30-22(18)19/h3-4,9-11H,5-8,12-15H2,1-2H3/p+2