tert-butyl-(4-oxidanyl-4-phenyl-4-pyridin-3-yl-but-2-ynyl)-(phenylmethyl)azanium chloride

Systemtic Name: tert-butyl-(4-oxidanyl-4-phenyl-4-pyridin-3-yl-but-2-ynyl)-(phenylmethyl)azanium chloride Openeye Name: benzyl-tert-butyl-[4-hydroxy-4-phenyl-4-(3-pyridyl)but-2-ynyl]ammonium chloride CAS Name: tert-butyl-[4-hydroxy-4-phenyl-4-(3-pyridinyl)but-2-ynyl]-(phenylmethyl)ammonium chloride IUPAC Name: benzyl-tert-butyl-(4-hydroxy-4-phenyl-4-pyridin-3-ylbut-2-ynyl)azanium chloride Traditional Name: benzyl-tert-butyl-[4-hydroxy-4-phenyl-4-(3-pyridyl)but-2-ynyl]ammonium chloride Formula: C26H29ClN2O MolecularWeight: 420.97426

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[NH+](CC#CC(C1=CC=CC=C1)(C2=CN=CC=C2)O)CC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CC(C)(C)[NH+](CC#CC(C1=CC=CC=C1)(C2=CN=CC=C2)O)CC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C26H28N2O.ClH/c1-25(2,3)28(21-22-12-6-4-7-13-22)19-11-17-26(29,23-14-8-5-9-15-23)24-16-10-18-27-20-24;/h4-10,12-16,18,20,29H,19,21H2,1-3H3;1H