(3S)-N-methyl-N-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-amine

Systemtic Name: (3S)-N-methyl-N-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-amine Openeye Name: (3S)-N-methyl-N-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-amine CAS Name: (3S)-N-methyl-N-phenethyl-1-[[4-[2-(5-pyrimidinyl)ethynyl]phenyl]methyl]-3-piperidin-1-iumamine IUPAC Name: (3S)-N-methyl-N-phenethyl-1-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methyl]piperidin-1-ium-3-amine Traditional Name: methyl-phenethyl-[(3S)-1-[4-[2-(5-pyrimidyl)ethynyl]benzyl]piperidin-1-ium-3-yl]amine Formula: C27H31N4+ MolecularWeight: 411.56184

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC1=CC=CC=C1)C2CCC[NH+](C2)CC3=CC=C(C=C3)C#CC4=CN=CN=C4

Isomeric SMILES

CN(CCC1=CC=CC=C1)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)C#CC4=CN=CN=C4

InChI

InChI=1S/C27H30N4/c1-30(17-15-23-6-3-2-4-7-23)27-8-5-16-31(21-27)20-25-12-9-24(10-13-25)11-14-26-18-28-22-29-19-26/h2-4,6-7,9-10,12-13,18-19,22,27H,5,8,15-17,20-21H2,1H3/p+1/t27-/m0/s1