1,3-dinitrooxypropan-2-yl nitrate; (E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide

Systemtic Name: 1,3-dinitrooxypropan-2-yl nitrate; (E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide Openeye Name: 2,3-dinitrooxypropyl nitrate; (E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide CAS Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide; nitric acid 1,3-dinitrooxypropan-2-yl ester IUPAC Name: 1,3-dinitrooxypropan-2-yl nitrate; (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide Traditional Name: (E)-8-methyl-N-vanillyl-non-6-enamide; nitric acid 2,3-dinitrooxypropyl ester Formula: C21H32N4O12 MolecularWeight: 532.49838

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC.C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]

Isomeric SMILES

CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC.C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]

InChI

InChI=1S/C18H27NO3.C3H5N3O9/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);3H,1-2H2/b8-6+;