1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium

Systemtic Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium Openeye Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium CAS Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium IUPAC Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium Traditional Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane-1,4-diium Formula: C14H21N3O4+2 MolecularWeight: 295.33424

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC[NH+](CC1)CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

C[NH+]1CCC[NH+](CC1)CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C14H19N3O4/c1-15-3-2-4-16(6-5-15)9-11-7-13-14(21-10-20-13)8-12(11)17(18)19/h7-8H,2-6,9-10H2,1H3/p+2