3,5-dinitro-4-[octyl-bis(prop-2-enyl)azaniumyl]benzoate

Systemtic Name: 3,5-dinitro-4-[octyl-bis(prop-2-enyl)azaniumyl]benzoate Openeye Name: 4-[diallyl(octyl)ammonio]-3,5-dinitro-benzoate CAS Name: 3,5-dinitro-4-[octyl-bis(prop-2-enyl)ammonio]benzoate IUPAC Name: 3,5-dinitro-4-[octyl-bis(prop-2-enyl)azaniumyl]benzoate Traditional Name: 4-[diallyl(octyl)ammonio]-3,5-dinitro-benzoate Formula: C21H29N3O6 MolecularWeight: 419.47146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O6/c1-4-7-8-9-10-11-14-24(12-5-2,13-6-3)20-18(22(27)28)15-17(21(25)26)16-19(20)23(29)30/h5-6,15-16H,2-4,7-14H2,1H3