2-(4-methoxy-3-nitro-phenyl)-1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium

Systemtic Name: 2-(4-methoxy-3-nitro-phenyl)-1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium Openeye Name: 1,3-dibenzyl-2-(4-methoxy-3-nitro-phenyl)hexahydropyrimidine-1,3-diium CAS Name: 2-(4-methoxy-3-nitrophenyl)-1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium IUPAC Name: 1,3-dibenzyl-2-(4-methoxy-3-nitrophenyl)-1,3-diazinane-1,3-diium Traditional Name: 1,3-dibenzyl-2-(4-methoxy-3-nitro-phenyl)hexahydropyrimidine-1,3-diium Formula: C25H29N3O3+2 MolecularWeight: 419.51606

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2[NH+](CCC[NH+]2CC3=CC=CC=C3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C2[NH+](CCC[NH+]2CC3=CC=CC=C3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H27N3O3/c1-31-24-14-13-22(17-23(24)28(29)30)25-26(18-20-9-4-2-5-10-20)15-8-16-27(25)19-21-11-6-3-7-12-21/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3/p+2