1-methyl-1-[[2-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]methyl]azepan-1-ium; 2,4,6-trinitrophenol

Systemtic Name: 1-methyl-1-[[2-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]methyl]azepan-1-ium; 2,4,6-trinitrophenol Openeye Name: 1-methyl-1-[[2-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]methyl]azepan-1-ium; picric acid CAS Name: 1-methyl-1-[[2-[(1-methyl-1-azepan-1-iumyl)methyl]phenyl]methyl]azepan-1-ium; 2,4,6-trinitrophenol IUPAC Name: 1-methyl-1-[[2-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]methyl]azepan-1-ium; 2,4,6-trinitrophenol Traditional Name: 1-methyl-1-[2-[(1-methylazepan-1-ium-1-yl)methyl]benzyl]azepan-1-ium; picric acid Formula: C28H41N5O7+2 MolecularWeight: 559.65444

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCCC1)CC2=CC=CC=C2C[N+]3(CCCCCC3)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[N+]1(CCCCCC1)CC2=CC=CC=C2C[N+]3(CCCCCC3)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H38N2.C6H3N3O7/c1-23(15-9-3-4-10-16-23)19-21-13-7-8-14-22(21)20-24(2)17-11-5-6-12-18-24;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13-14H,3-6,9-12,15-20H2,1-2H3;1-2,10H/q+2;