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

Systemtic Name: 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium; 2,4,6-trinitro-3-oxidanyl-phenolate Openeye Name: 7-benzyloxy-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; 3-hydroxy-2,4,6-trinitro-phenolate CAS Name: 3-hydroxy-2,4,6-trinitrophenolate; 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium IUPAC Name: 3-hydroxy-2,4,6-trinitrophenolate; 6-methoxy-2-methyl-1-(2-methylpropyl)-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium Traditional Name: 7-benzoxy-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; 3-hydroxy-2,4,6-trinitro-phenolate Formula: C28H32N4O10 MolecularWeight: 584.57448

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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-])[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-])[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H29NO2.C6H3N3O8/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;10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h5-9,13-14,16,20H,10-12,15H2,1-4H3;1,10-11H