bis[3-[4,4-dimethyl-7-nitro-1,3-bis(oxidanylidene)isoquinolin-2-yl]propyl]azanium nitrate

Systemtic Name: bis[3-[4,4-dimethyl-7-nitro-1,3-bis(oxidanylidene)isoquinolin-2-yl]propyl]azanium nitrate Openeye Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxo-2-isoquinolyl)propyl]ammonium nitrate CAS Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxo-2-isoquinolinyl)propyl]ammonium nitrate IUPAC Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxoisoquinolin-2-yl)propyl]azanium nitrate Traditional Name: bis[3-(1,3-diketo-4,4-dimethyl-7-nitro-2-isoquinolyl)propyl]ammonium nitrate Formula: C28H32N6O11 MolecularWeight: 628.58728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C1=O)CCC[NH2+]CCCN3C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(C3=O)(C)C)C.[N+](=O)([O-])[O-]

Isomeric SMILES

CC1(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C1=O)CCC[NH2+]CCCN3C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(C3=O)(C)C)C.[N+](=O)([O-])[O-]

InChI

InChI=1S/C28H31N5O8.NO3/c1-27(2)21-9-7-17(32(38)39)15-19(21)23(34)30(25(27)36)13-5-11-29-12-6-14-31-24(35)20-16-18(33(40)41)8-10-22(20)28(3,4)26(31)37;2-1(3)4/h7-10,15-16,29H,5-6,11-14H2,1-4H3;/q;-1/p+1