(3S,6S)-3,6-bis[(2-methoxy-3,5-dinitro-phenyl)methyl]piperazine-2,5-dione

Systemtic Name: (3S,6S)-3,6-bis[(2-methoxy-3,5-dinitro-phenyl)methyl]piperazine-2,5-dione Openeye Name: (3S,6S)-3,6-bis[(2-methoxy-3,5-dinitro-phenyl)methyl]piperazine-2,5-dione CAS Name: (3S,6S)-3,6-bis[(2-methoxy-3,5-dinitrophenyl)methyl]piperazine-2,5-dione IUPAC Name: (3S,6S)-3,6-bis[(2-methoxy-3,5-dinitrophenyl)methyl]piperazine-2,5-dione Traditional Name: (3S,6S)-3,6-bis(2-methoxy-3,5-dinitro-benzyl)piperazine-2,5-quinone Formula: C20H18N6O12 MolecularWeight: 534.38992

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1CC2C(=O)NC(C(=O)N2)CC3=CC(=CC(=C3OC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC(=CC(=C3OC)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H18N6O12/c1-37-17-9(3-11(23(29)30)7-15(17)25(33)34)5-13-19(27)22-14(20(28)21-13)6-10-4-12(24(31)32)8-16(26(35)36)18(10)38-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,21,28)(H,22,27)/t13-,14-/m0/s1