(E)-5-methyl-1-piperidin-1-ium-1-yl-oct-4-en-3-one; 2,4,6-trinitrophenolate

Systemtic Name: (E)-5-methyl-1-piperidin-1-ium-1-yl-oct-4-en-3-one; 2,4,6-trinitrophenolate Openeye Name: (E)-5-methyl-1-piperidin-1-ium-1-yl-oct-4-en-3-one; 2,4,6-trinitrophenolate CAS Name: (E)-5-methyl-1-(1-piperidin-1-iumyl)-4-octen-3-one; 2,4,6-trinitrophenolate IUPAC Name: (E)-5-methyl-1-piperidin-1-ium-1-yloct-4-en-3-one; 2,4,6-trinitrophenolate Traditional Name: (E)-5-methyl-1-piperidin-1-ium-1-yl-oct-4-en-3-one picrate Formula: C20H28N4O8 MolecularWeight: 452.45832

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=CC(=O)CC[NH+]1CCCCC1)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC/C(=C/C(=O)CC[NH+]1CCCCC1)/C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H25NO.C6H3N3O7/c1-3-7-13(2)12-14(16)8-11-15-9-5-4-6-10-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h12H,3-11H2,1-2H3;1-2,10H/b13-12+;