1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium

Systemtic Name: 1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium Openeye Name: 1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium CAS Name: 1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium IUPAC Name: 1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium Traditional Name: 1-(2,3-dimethylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium Formula: C21H26N3O4+ MolecularWeight: 384.44884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C

InChI

InChI=1S/C21H25N3O4/c1-15-4-3-5-20(16(15)2)23-8-6-22(7-9-23)12-17-10-19(24(25)26)11-18-13-27-14-28-21(17)18/h3-5,10-11H,6-9,12-14H2,1-2H3/p+1