4-tert-butyl-1-methyl-1-oxidanidyl-piperazin-1-ium; 2,4,6-trinitrophenol

Systemtic Name: 4-tert-butyl-1-methyl-1-oxidanidyl-piperazin-1-ium; 2,4,6-trinitrophenol Openeye Name: 4-tert-butyl-1-methyl-1-oxido-piperazin-1-ium; picric acid CAS Name: 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium; 2,4,6-trinitrophenol IUPAC Name: 4-tert-butyl-1-methyl-1-oxidopiperazin-1-ium; 2,4,6-trinitrophenol Traditional Name: 4-tert-butyl-1-methyl-1-oxido-piperazin-1-ium; picric acid Formula: C21H26N8O15 MolecularWeight: 630.47574

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1CC[N+](CC1)(C)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)N1CC[N+](CC1)(C)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C9H20N2O.2C6H3N3O7/c1-9(2,3)10-5-7-11(4,12)8-6-10;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-8H2,1-4H3;2*1-2,10H