4-[ethyl-(2-methylprop-2-enyl)-propyl-azaniumyl]-3,5-dinitro-benzoate

Systemtic Name: 4-[ethyl-(2-methylprop-2-enyl)-propyl-azaniumyl]-3,5-dinitro-benzoate Openeye Name: 4-[ethyl-(2-methylallyl)-propyl-ammonio]-3,5-dinitro-benzoate CAS Name: 4-[ethyl-(2-methylprop-2-enyl)-propylammonio]-3,5-dinitrobenzoate IUPAC Name: 4-[ethyl-(2-methylprop-2-enyl)-propylazaniumyl]-3,5-dinitrobenzoate Traditional Name: 4-[ethyl-(2-methylallyl)-propyl-ammonio]-3,5-dinitro-benzoate Formula: C16H21N3O6 MolecularWeight: 351.35444

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+](CC)(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC[N+](CC)(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O6/c1-5-7-19(6-2,10-11(3)4)15-13(17(22)23)8-12(16(20)21)9-14(15)18(24)25/h8-9H,3,5-7,10H2,1-2,4H3