1-methyl-1,3-diazinane-1,3-diium; 2,4,6-trinitrophenolate

Systemtic Name: 1-methyl-1,3-diazinane-1,3-diium; 2,4,6-trinitrophenolate Openeye Name: 1-methylhexahydropyrimidine-1,3-diium; 2,4,6-trinitrophenolate CAS Name: 1-methyl-1,3-diazinane-1,3-diium; 2,4,6-trinitrophenolate IUPAC Name: 1-methyl-1,3-diazinane-1,3-diium; 2,4,6-trinitrophenolate Traditional Name: 1-methylhexahydropyrimidine-1,3-diium dipicrate Formula: C17H18N8O14 MolecularWeight: 558.37002

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC[NH2+]C1.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCC[NH2+]C1.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/2C6H3N3O7.C5H12N2/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-7-4-2-3-6-5-7/h2*1-2,10H;6H,2-5H2,1H3