3-(1,4-dihydroisoquinolin-2-ium-2-yl)propan-1-ol; 2,4,6-trinitrophenolate

Systemtic Name: 3-(1,4-dihydroisoquinolin-2-ium-2-yl)propan-1-ol; 2,4,6-trinitrophenolate Openeye Name: 3-(1,4-dihydroisoquinolin-2-ium-2-yl)propan-1-ol; 2,4,6-trinitrophenolate CAS Name: 3-(1,4-dihydroisoquinolin-2-ium-2-yl)-1-propanol; 2,4,6-trinitrophenolate IUPAC Name: 3-(1,4-dihydroisoquinolin-2-ium-2-yl)propan-1-ol; 2,4,6-trinitrophenolate Traditional Name: 3-(1,4-dihydroisoquinolin-2-ium-2-yl)propan-1-ol picrate Formula: C18H18N4O8 MolecularWeight: 418.35752

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Descriptors Computed from Structure

Canonical SMILES:

C1C=[N+](CC2=CC=CC=C21)CCCO.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1C=[N+](CC2=CC=CC=C21)CCCO.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H16NO.C6H3N3O7/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,4-5,8,14H,3,6-7,9-10H2;1-2,10H/q+1;/p-1