2-[4-(4-methoxyphenyl)-1-oxidanylidene-5,6-dihydropyrazino[1,2-b]isoquinolin-5-ium-2-yl]-3-phenyl-propanoic acid

Systemtic Name: 2-[4-(4-methoxyphenyl)-1-oxidanylidene-5,6-dihydropyrazino[1,2-b]isoquinolin-5-ium-2-yl]-3-phenyl-propanoic acid Openeye Name: 2-[4-(4-methoxyphenyl)-1-oxo-5,6-dihydropyrazino[1,2-b]isoquinolin-5-ium-2-yl]-3-phenyl-propanoic acid CAS Name: 2-[4-(4-methoxyphenyl)-1-oxo-5,6-dihydropyrazino[1,2-b]isoquinolin-5-ium-2-yl]-3-phenylpropanoic acid IUPAC Name: 2-[4-(4-methoxyphenyl)-1-oxo-5,6-dihydropyrazino[1,2-b]isoquinolin-5-ium-2-yl]-3-phenylpropanoic acid Traditional Name: 2-[1-keto-4-(4-methoxyphenyl)-5,6-dihydropyrazin[1,2-b]isoquinolin-5-ium-2-yl]-3-phenyl-propionic acid Formula: C28H25N2O4+ MolecularWeight: 453.5091

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CN(C(=O)C3=CC4=CC=CC=C4C[NH+]32)C(CC5=CC=CC=C5)C(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)C2=CN(C(=O)C3=CC4=CC=CC=C4C[NH+]32)C(CC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C28H24N2O4/c1-34-23-13-11-20(12-14-23)26-18-30(25(28(32)33)15-19-7-3-2-4-8-19)27(31)24-16-21-9-5-6-10-22(21)17-29(24)26/h2-14,16,18,25H,15,17H2,1H3,(H,32,33)/p+1