2-(3-methoxy-4-phenylmethoxy-phenyl)ethylazanium; 2,4,6-trinitro-3-oxidanyl-phenolate

Systemtic Name: 2-(3-methoxy-4-phenylmethoxy-phenyl)ethylazanium; 2,4,6-trinitro-3-oxidanyl-phenolate Openeye Name: 2-(4-benzyloxy-3-methoxy-phenyl)ethylammonium; 3-hydroxy-2,4,6-trinitro-phenolate CAS Name: 3-hydroxy-2,4,6-trinitrophenolate; 2-(3-methoxy-4-phenylmethoxyphenyl)ethylammonium IUPAC Name: 3-hydroxy-2,4,6-trinitrophenolate; 2-(3-methoxy-4-phenylmethoxyphenyl)ethylazanium Traditional Name: 2-(4-benzoxy-3-methoxy-phenyl)ethylammonium; 3-hydroxy-2,4,6-trinitro-phenolate Formula: C22H22N4O10 MolecularWeight: 502.43088

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CC[NH3+])OCC2=CC=CC=C2.C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)CC[NH3+])OCC2=CC=CC=C2.C1=C(C(=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H19NO2.C6H3N3O8/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14;10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h2-8,11H,9-10,12,17H2,1H3;1,10-11H