N-(2-methylsulfanylphenyl)-2-[4-pyrimidin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]ethanamide

Systemtic Name: N-(2-methylsulfanylphenyl)-2-[4-pyrimidin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]ethanamide Openeye Name: N-(2-methylsulfanylphenyl)-2-[4-pyrimidin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]acetamide CAS Name: N-[2-(methylthio)phenyl]-2-[4-(2-pyrimidinyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]acetamide IUPAC Name: N-(2-methylsulfanylphenyl)-2-[4-pyrimidin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]acetamide Traditional Name: N-[2-(methylthio)phenyl]-2-[4-(2-pyrimidyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenoxy]acetamide Formula: C29H29N4O2S+ MolecularWeight: 497.63116

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)COC2=C(C=C(C=C2)C3=NC=CC=N3)C[NH+]4CCC5=CC=CC=C5C4

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)COC2=C(C=C(C=C2)C3=NC=CC=N3)C[NH+]4CCC5=CC=CC=C5C4

InChI

InChI=1S/C29H28N4O2S/c1-36-27-10-5-4-9-25(27)32-28(34)20-35-26-12-11-22(29-30-14-6-15-31-29)17-24(26)19-33-16-13-21-7-2-3-8-23(21)18-33/h2-12,14-15,17H,13,16,18-20H2,1H3,(H,32,34)/p+1