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

Systemtic Name: 1-[(3-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Openeye Name: 1-(m-tolylmethyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium CAS Name: 1-[(3-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium IUPAC Name: 1-[(3-methylphenyl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium Traditional Name: 1-(3-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=C1)C[NH+]2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

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

InChI

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