3,5-dinitro-4-[octyl-bis(phenylmethyl)azaniumyl]benzoate

Systemtic Name: 3,5-dinitro-4-[octyl-bis(phenylmethyl)azaniumyl]benzoate Openeye Name: 4-[dibenzyl(octyl)ammonio]-3,5-dinitro-benzoate CAS Name: 3,5-dinitro-4-[octyl-bis(phenylmethyl)ammonio]benzoate IUPAC Name: 4-[dibenzyl(octyl)azaniumyl]-3,5-dinitrobenzoate Traditional Name: 4-[dibenzyl(octyl)ammonio]-3,5-dinitro-benzoate Formula: C29H33N3O6 MolecularWeight: 519.58882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+](CC1=CC=CC=C1)(CC2=CC=CC=C2)C3=C(C=C(C=C3[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCC[N+](CC1=CC=CC=C1)(CC2=CC=CC=C2)C3=C(C=C(C=C3[N+](=O)[O-])C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C29H33N3O6/c1-2-3-4-5-6-13-18-32(21-23-14-9-7-10-15-23,22-24-16-11-8-12-17-24)28-26(30(35)36)19-25(29(33)34)20-27(28)31(37)38/h7-12,14-17,19-20H,2-6,13,18,21-22H2,1H3