2-[(2S,4R)-6-bromanyl-3-(2-methoxy-2-oxidanylidene-ethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitro-phenolate

Systemtic Name: 2-[(2S,4R)-6-bromanyl-3-(2-methoxy-2-oxidanylidene-ethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitro-phenolate Openeye Name: 2-[(2S,4R)-6-bromo-3-(2-methoxy-2-oxo-ethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitro-phenolate CAS Name: 2-[(2S,4R)-6-bromo-3-(2-methoxy-2-oxoethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitrophenolate IUPAC Name: 2-[(2S,4R)-6-bromo-3-(2-methoxy-2-oxoethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitrophenolate Traditional Name: 2-[(2S,4R)-6-bromo-3-(2-keto-2-methoxy-ethyl)-4-phenyl-1,2,3,4-tetrahydroquinazolin-3-ium-2-yl]-4-methoxy-6-nitro-phenolate Formula: C24H22BrN3O6 MolecularWeight: 528.35198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)C2NC3=C(C=C(C=C3)Br)C([NH+]2CC(=O)OC)C4=CC=CC=C4)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C(=C1)[C@H]2NC3=C(C=C(C=C3)Br)[C@H]([NH+]2CC(=O)OC)C4=CC=CC=C4)[O-])[N+](=O)[O-]

InChI

InChI=1S/C24H22BrN3O6/c1-33-16-11-18(23(30)20(12-16)28(31)32)24-26-19-9-8-15(25)10-17(19)22(14-6-4-3-5-7-14)27(24)13-21(29)34-2/h3-12,22,24,26,30H,13H2,1-2H3/t22-,24+/m1/s1