3,5-dinitro-2-(octadecylamino)benzoic acid

Systemtic Name: 3,5-dinitro-2-(octadecylamino)benzoic acid Openeye Name: 3,5-dinitro-2-(octadecylamino)benzoic acid CAS Name: 3,5-dinitro-2-(octadecylamino)benzoic acid IUPAC Name: 3,5-dinitro-2-(octadecylamino)benzoic acid Traditional Name: 3,5-dinitro-2-(stearylamino)benzoic acid Formula: C25H41N3O6 MolecularWeight: 479.60954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H41N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-24-22(25(29)30)19-21(27(31)32)20-23(24)28(33)34/h19-20,26H,2-18H2,1H3,(H,29,30)