1-(7-nitro-4-oxidanylidene-2-propan-2-yloxy-3,1-benzoxazin-5-yl)ethyl-triphenyl-phosphanium bromide

Systemtic Name: 1-(7-nitro-4-oxidanylidene-2-propan-2-yloxy-3,1-benzoxazin-5-yl)ethyl-triphenyl-phosphanium bromide Openeye Name: 1-(2-isopropoxy-7-nitro-4-oxo-3,1-benzoxazin-5-yl)ethyl-triphenyl-phosphonium bromide CAS Name: 1-(7-nitro-4-oxo-2-propan-2-yloxy-3,1-benzoxazin-5-yl)ethyl-triphenylphosphonium bromide IUPAC Name: 1-(7-nitro-4-oxo-2-propan-2-yloxy-3,1-benzoxazin-5-yl)ethyl-triphenylphosphanium bromide Traditional Name: 1-(2-isopropoxy-4-keto-7-nitro-3,1-benzoxazin-5-yl)ethyl-triphenyl-phosphonium bromide Formula: C31H28BrN2O5P MolecularWeight: 619.442181

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=NC2=C(C(=CC(=C2)[N+](=O)[O-])C(C)[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O1.[Br-]

Isomeric SMILES

CC(C)OC1=NC2=C(C(=CC(=C2)[N+](=O)[O-])C(C)[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O1.[Br-]

InChI

InChI=1S/C31H28N2O5P.BrH/c1-21(2)37-31-32-28-20-23(33(35)36)19-27(29(28)30(34)38-31)22(3)39(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-22H,1-3H3;1H/q+1;/p-1