(2-ethoxycarbonyl-3,3-dithiophen-2-yl-prop-2-enyl)-dimethyl-azanium; 2,4,6-trinitrophenolate

Systemtic Name: (2-ethoxycarbonyl-3,3-dithiophen-2-yl-prop-2-enyl)-dimethyl-azanium; 2,4,6-trinitrophenolate Openeye Name: [2-ethoxycarbonyl-3,3-bis(2-thienyl)allyl]-dimethyl-ammonium; 2,4,6-trinitrophenolate CAS Name: (2-ethoxycarbonyl-3,3-dithiophen-2-ylprop-2-enyl)-dimethylammonium; 2,4,6-trinitrophenolate IUPAC Name: (2-ethoxycarbonyl-3,3-dithiophen-2-ylprop-2-enyl)-dimethylazanium; 2,4,6-trinitrophenolate Traditional Name: [2-carbethoxy-3,3-bis(2-thienyl)allyl]-dimethyl-ammonium picrate Formula: C22H22N4O9S2 MolecularWeight: 550.56148

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=C(C1=CC=CS1)C2=CC=CS2)C[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C(=C(C1=CC=CS1)C2=CC=CS2)C[NH+](C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H19NO2S2.C6H3N3O7/c1-4-19-16(18)12(11-17(2)3)15(13-7-5-9-20-13)14-8-6-10-21-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-10H,4,11H2,1-3H3;1-2,10H