ethanedioic acid; (3-oxidanyl-3-phenoxy-propyl) 5-(4-azanylbutylperoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

Systemtic Name: ethanedioic acid; (3-oxidanyl-3-phenoxy-propyl) 5-(4-azanylbutylperoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate Openeye Name: (3-hydroxy-3-phenoxy-propyl) 5-(4-aminobutylperoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate; oxalic acid CAS Name: 5-[4-aminobutyldioxy(oxo)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic acid (3-hydroxy-3-phenoxypropyl) ester; oxalic acid IUPAC Name: (3-hydroxy-3-phenoxypropyl) 5-(4-aminobutylperoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate; oxalic acid Traditional Name: 5-(4-aminobutylperoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)nicotinic acid (3-hydroxy-3-phenoxy-propyl) ester; oxalic acid Formula: C30H33N3O13 MolecularWeight: 643.59532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=N1)C)C(=O)OCCC(O)OC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OOCCCCN.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OCCC(O)OC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OOCCCCN.C(=O)(C(=O)O)O

InChI

InChI=1S/C28H31N3O9.C2H2O4/c1-18-24(27(33)37-16-13-23(32)39-22-11-4-3-5-12-22)26(20-9-8-10-21(17-20)31(35)36)25(19(2)30-18)28(34)40-38-15-7-6-14-29;3-1(4)2(5)6/h3-5,8-12,17,23,32H,6-7,13-16,29H2,1-2H3;(H,3,4)(H,5,6)