6-methoxyisoquinolin-2-ium-7-ol; 2,4,6-trinitrophenolate

Systemtic Name: 6-methoxyisoquinolin-2-ium-7-ol; 2,4,6-trinitrophenolate Openeye Name: 6-methoxyisoquinolin-2-ium-7-ol; 2,4,6-trinitrophenolate CAS Name: 6-methoxy-7-isoquinolin-2-iumol; 2,4,6-trinitrophenolate IUPAC Name: 6-methoxyisoquinolin-2-ium-7-ol; 2,4,6-trinitrophenolate Traditional Name: 6-methoxyisoquinolin-2-ium-7-ol picrate Formula: C16H12N4O9 MolecularWeight: 404.28788

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C=[NH+]C=CC2=C1)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C2C=[NH+]C=CC2=C1)O.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H9NO2.C6H3N3O7/c1-13-10-5-7-2-3-11-6-8(7)4-9(10)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6,12H,1H3;1-2,10H