3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide

Systemtic Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide Openeye Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide CAS Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide Traditional Name: 3-(homoveratrylamino)-4-methyl-6-phenyl-2H-1,2,4-triazin-4-ium-5-one iodide Formula: C20H23IN4O3 MolecularWeight: 494.32609

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NN=C(C1=O)C2=CC=CC=C2)NCCC3=CC(=C(C=C3)OC)OC.[I-]

Isomeric SMILES

C[N+]1=C(NN=C(C1=O)C2=CC=CC=C2)NCCC3=CC(=C(C=C3)OC)OC.[I-]

InChI

InChI=1S/C20H22N4O3.HI/c1-24-19(25)18(15-7-5-4-6-8-15)22-23-20(24)21-12-11-14-9-10-16(26-2)17(13-14)27-3;/h4-10,13H,11-12H2,1-3H3,(H,21,23,25);1H