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

Systemtic Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepine-5-thione Openeye Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepine-5-thione CAS Name: (E)-2-butenedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepine-5-thione IUPAC Name: (E)-but-2-enedioate; 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepine-5-thione Traditional Name: 2-(2-dimethylaminoethyl)-4-methyl-7-nitro-2,3-dihydro-1,4-benzoxazepine-5-thione trifumarate Formula: C68H82N12O24S4-6 MolecularWeight: 1579.70468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CC(OC2=C(C1=S)C=C(C=C2)[N+](=O)[O-])CCN(C)C.CN1CC(OC2=C(C1=S)C=C(C=C2)[N+](=O)[O-])CCN(C)C.CN1CC(OC2=C(C1=S)C=C(C=C2)[N+](=O)[O-])CCN(C)C.CN1CC(OC2=C(C1=S)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(=S)C2=C(OC(C1)CCN(C)C)C=CC(=C2)[N+](=O)[O-].CN1C(=S)C2=C(OC(C1)CCN(C)C)C=CC(=C2)[N+](=O)[O-].CN1C(=S)C2=C(OC(C1)CCN(C)C)C=CC(=C2)[N+](=O)[O-].CN1C(=S)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/4C14H19N3O3S.3C4H4O4/c4*1-15(2)7-6-11-9-16(3)14(21)12-8-10(17(18)19)4-5-13(12)20-11;3*5-3(6)1-2-4(7)8/h4*4-5,8,11H,6-7,9H2,1-3H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;;;3*2-1+