(4-bromophenyl)-[3-(dicyclopropylmethylideneamino)oxy-2-oxidanyl-propyl]azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: (4-bromophenyl)-[3-(dicyclopropylmethylideneamino)oxy-2-oxidanyl-propyl]azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (4-bromophenyl)-[3-(dicyclopropylmethyleneamino)oxy-2-hydroxy-propyl]ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: (4-bromophenyl)-[3-(dicyclopropylmethylideneamino)oxy-2-hydroxypropyl]ammonium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: (4-bromophenyl)-[3-(dicyclopropylmethylideneamino)oxy-2-hydroxypropyl]azanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (4-bromophenyl)-[3-(dicyclopropylmethyleneamino)oxy-2-hydroxy-propyl]ammonium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C20H25BrN2O6 MolecularWeight: 469.3263

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC1C(=NOCC(C[NH2+]C2=CC=C(C=C2)Br)O)C3CC3.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CC1C(=NOCC(C[NH2+]C2=CC=C(C=C2)Br)O)C3CC3.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C16H21BrN2O2.C4H4O4/c17-13-5-7-14(8-6-13)18-9-15(20)10-21-19-16(11-1-2-11)12-3-4-12;5-3(6)1-2-4(7)8/h5-8,11-12,15,18,20H,1-4,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-