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

Systemtic Name: 1-[(2-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Openeye Name: 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(o-tolylmethyl)piperazine-1,4-diium CAS Name: 1-[(2-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium IUPAC Name: 1-[(2-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Traditional Name: 1-(2-methylbenzyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Formula: C21H27N3O4+2 MolecularWeight: 385.45678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H25N3O4/c1-16-4-2-3-5-17(16)12-22-6-8-23(9-7-22)13-18-10-20(24(25)26)11-19-14-27-15-28-21(18)19/h2-5,10-11H,6-9,12-15H2,1H3/p+2