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

Systemtic Name: 1-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium Openeye Name: 1-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium CAS Name: 1-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium IUPAC Name: 1-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium Traditional Name: 1-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium Formula: C18H19ClN3O4+ MolecularWeight: 376.81416

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC(=CC=C4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C18H18ClN3O4/c19-14-2-1-3-15(9-14)21-6-4-20(5-7-21)11-13-8-17-18(26-12-25-17)10-16(13)22(23)24/h1-3,8-10H,4-7,11-12H2/p+1