2-(4-nitrophenyl)-1-(phenylmethyl)-1,3-diazinane-1,3-diium

Systemtic Name: 2-(4-nitrophenyl)-1-(phenylmethyl)-1,3-diazinane-1,3-diium Openeye Name: 1-benzyl-2-(4-nitrophenyl)hexahydropyrimidine-1,3-diium CAS Name: 2-(4-nitrophenyl)-1-(phenylmethyl)-1,3-diazinane-1,3-diium IUPAC Name: 1-benzyl-2-(4-nitrophenyl)-1,3-diazinane-1,3-diium Traditional Name: 1-benzyl-2-(4-nitrophenyl)hexahydropyrimidine-1,3-diium Formula: C17H21N3O2+2 MolecularWeight: 299.36754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]C([NH+](C1)CC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1C[NH2+]C([NH+](C1)CC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O2/c21-20(22)16-9-7-15(8-10-16)17-18-11-4-12-19(17)13-14-5-2-1-3-6-14/h1-3,5-10,17-18H,4,11-13H2/p+2