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

Systemtic Name: 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate Openeye Name: 7-benzyloxy-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate CAS Name: 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitrophenolate Traditional Name: 7-benzoxy-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium picrate Formula: C28H32N4O9 MolecularWeight: 568.57508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C2=CC(=C(C=C2CC[NH+]1C)OC)OCC3=CC=CC=C3.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)OCC3=CC=CC=C3.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H29NO2.C6H3N3O7/c1-16(2)12-20-19-14-22(25-15-17-8-6-5-7-9-17)21(24-4)13-18(19)10-11-23(20)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-9,13-14,16,20H,10-12,15H2,1-4H3;1-2,10H