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

Systemtic Name: bis[3-[4,4-dimethyl-7-nitro-1,3-bis(oxidanylidene)isoquinolin-2-yl]propyl]-methyl-azanium nitrate Openeye Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxo-2-isoquinolyl)propyl]-methyl-ammonium nitrate CAS Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxo-2-isoquinolinyl)propyl]-methylammonium nitrate IUPAC Name: bis[3-(4,4-dimethyl-7-nitro-1,3-dioxoisoquinolin-2-yl)propyl]-methylazanium nitrate Traditional Name: bis[3-(1,3-diketo-4,4-dimethyl-7-nitro-2-isoquinolyl)propyl]-methyl-ammonium nitrate Formula: C29H34N6O11 MolecularWeight: 642.61386

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C29H33N5O8.NO3/c1-28(2)22-10-8-18(33(39)40)16-20(22)24(35)31(26(28)37)14-6-12-30(5)13-7-15-32-25(36)21-17-19(34(41)42)9-11-23(21)29(3,4)27(32)38;2-1(3)4/h8-11,16-17H,6-7,12-15H2,1-5H3;/q;-1/p+1