2-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]-4-nitro-phenol

Systemtic Name: 2-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]-4-nitro-phenol Openeye Name: 2-(1,3-dibenzylhexahydropyrimidine-1,3-diium-2-yl)-4-nitro-phenol CAS Name: 2-[1,3-bis(phenylmethyl)-1,3-diazinane-1,3-diium-2-yl]-4-nitrophenol IUPAC Name: 2-(1,3-dibenzyl-1,3-diazinane-1,3-diium-2-yl)-4-nitrophenol Traditional Name: 2-(1,3-dibenzylhexahydropyrimidine-1,3-diium-2-yl)-4-nitro-phenol Formula: C24H27N3O3+2 MolecularWeight: 405.48948

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](C([NH+](C1)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])O)CC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](C([NH+](C1)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])O)CC4=CC=CC=C4

InChI

InChI=1S/C24H25N3O3/c28-23-13-12-21(27(29)30)16-22(23)24-25(17-19-8-3-1-4-9-19)14-7-15-26(24)18-20-10-5-2-6-11-20/h1-6,8-13,16,24,28H,7,14-15,17-18H2/p+2