[(3R)-3-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-yl]methanol

Systemtic Name: [(3R)-3-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-yl]methanol Openeye Name: [(3R)-3-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-yl]methanol CAS Name: [(3R)-3-phenethyl-1-[[4-[2-(5-pyrimidinyl)ethynyl]phenyl]methyl]-3-piperidin-1-iumyl]methanol IUPAC Name: [(3R)-3-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-yl]methanol Traditional Name: [(3R)-3-phenethyl-1-[4-[2-(5-pyrimidyl)ethynyl]benzyl]piperidin-1-ium-3-yl]methanol Formula: C27H30N3O+ MolecularWeight: 412.5466

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC=C(C=C2)C#CC3=CN=CN=C3)(CCC4=CC=CC=C4)CO

Isomeric SMILES

C1C[C@@](C[NH+](C1)CC2=CC=C(C=C2)C#CC3=CN=CN=C3)(CCC4=CC=CC=C4)CO

InChI

InChI=1S/C27H29N3O/c31-21-27(15-13-23-5-2-1-3-6-23)14-4-16-30(20-27)19-25-10-7-24(8-11-25)9-12-26-17-28-22-29-18-26/h1-3,5-8,10-11,17-18,22,31H,4,13-16,19-21H2/p+1/t27-/m0/s1