(E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

Systemtic Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one Openeye Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one CAS Name: (E)-2-butenedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one IUPAC Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one Traditional Name: 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepin-5-one trifumarate Formula: C40H44N6O20-6 MolecularWeight: 928.80556

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CC(OC2=C(C1=O)C=C(C=C2)[N+](=O)[O-])CCN(C)C.CN1CC(OC2=C(C1=O)C=C(C=C2)[N+](=O)[O-])CCN(C)C.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN1C(=O)C2=C(OC(C1)CCN(C)C)C=CC(=C2)[N+](=O)[O-].CN1C(=O)C2=C(OC(C1)CCN(C)C)C=CC(=C2)[N+](=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C14H19N3O4.3C4H4O4/c2*1-15(2)7-6-11-9-16(3)14(18)12-8-10(17(19)20)4-5-13(12)21-11;3*5-3(6)1-2-4(7)8/h2*4-5,8,11H,6-7,9H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+