6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate

Systemtic Name: 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate Openeye Name: 1-isobutyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate CAS Name: 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate Traditional Name: 1-isobutyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium picrate Formula: C22H28N4O9 MolecularWeight: 492.47912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H25NO2.C6H3N3O7/c1-11(2)8-14-13-10-16(19-5)15(18-4)9-12(13)6-7-17(14)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9-11,14H,6-8H2,1-5H3;1-2,10H