2-azanyl-2-(4-azanylbutyl)-3-oxidanylidene-4-[(2,3,4-trinitrophenyl)amino]heptanedioic acid

Systemtic Name: 2-azanyl-2-(4-azanylbutyl)-3-oxidanylidene-4-[(2,3,4-trinitrophenyl)amino]heptanedioic acid Openeye Name: 2-amino-2-(4-aminobutyl)-3-oxo-4-(2,3,4-trinitroanilino)heptanedioic acid CAS Name: 2-amino-2-(4-aminobutyl)-3-oxo-4-(2,3,4-trinitroanilino)heptanedioic acid IUPAC Name: 2-amino-2-(4-aminobutyl)-3-oxo-4-(2,3,4-trinitroanilino)heptanedioic acid Traditional Name: 2-amino-2-(4-aminobutyl)-3-keto-4-(2,3,4-trinitroanilino)pimelic acid Formula: C17H22N6O11 MolecularWeight: 486.39018

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1NC(CCC(=O)O)C(=O)C(CCCCN)(C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=C(C(=C1NC(CCC(=O)O)C(=O)C(CCCCN)(C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H22N6O11/c18-8-2-1-7-17(19,16(27)28)15(26)10(4-6-12(24)25)20-9-3-5-11(21(29)30)14(23(33)34)13(9)22(31)32/h3,5,10,20H,1-2,4,6-8,18-19H2,(H,24,25)(H,27,28)