1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium

Systemtic Name: 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium Openeye Name: 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(o-tolyl)piperazin-1-ium CAS Name: 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium IUPAC Name: 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium Traditional Name: 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(o-tolyl)piperazin-1-ium Formula: C19H22N3O4+ MolecularWeight: 356.39568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[NH+](CC2)CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

CC1=CC=CC=C1N2CC[NH+](CC2)CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C19H21N3O4/c1-14-4-2-3-5-16(14)21-8-6-20(7-9-21)12-15-10-18-19(26-13-25-18)11-17(15)22(23)24/h2-5,10-11H,6-9,12-13H2,1H3/p+1