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

Systemtic Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-ium Openeye Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-ium CAS Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-ium IUPAC Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-ium Traditional Name: 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-ium Formula: C14H20N3O4+ MolecularWeight: 294.3263

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[NH+]1CCCN(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+1