bis[(2,6-dinitrophenyl)methyl] (E)-2-azanyl-3-(4-azanylbutyl)but-2-enedioate

Systemtic Name: bis[(2,6-dinitrophenyl)methyl] (E)-2-azanyl-3-(4-azanylbutyl)but-2-enedioate Openeye Name: bis[(2,6-dinitrophenyl)methyl] (E)-2-amino-3-(4-aminobutyl)but-2-enedioate CAS Name: (E)-2-amino-3-(4-aminobutyl)-2-butenedioic acid bis[(2,6-dinitrophenyl)methyl] ester IUPAC Name: bis[(2,6-dinitrophenyl)methyl] (E)-2-amino-3-(4-aminobutyl)but-2-enedioate Traditional Name: (E)-2-amino-3-(4-aminobutyl)but-2-enedioic acid bis(2,6-dinitrobenzyl) ester Formula: C22H22N6O12 MolecularWeight: 562.44308

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)[N+](=O)[O-])COC(=O)C(=C(C(=O)OCC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-])N)CCCCN)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])COC(=O)/C(=C(\C(=O)OCC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-])/N)/CCCCN)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O12/c23-10-2-1-5-13(21(29)39-11-14-16(25(31)32)6-3-7-17(14)26(33)34)20(24)22(30)40-12-15-18(27(35)36)8-4-9-19(15)28(37)38/h3-4,6-9H,1-2,5,10-12,23-24H2/b20-13+