4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-4-ium-1-yl]methyl]phenyl]but-3-yn-1-ol

Systemtic Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-4-ium-1-yl]methyl]phenyl]but-3-yn-1-ol Openeye Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-4-ium-1-yl]methyl]phenyl]but-3-yn-1-ol CAS Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-1-piperazin-4-iumyl]methyl]phenyl]-3-butyn-1-ol IUPAC Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethylpiperazin-4-ium-1-yl]methyl]phenyl]but-3-yn-1-ol Traditional Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-phenethyl-piperazin-4-ium-1-yl]methyl]phenyl]but-3-yn-1-ol Formula: C25H33N2O2+ MolecularWeight: 393.54172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC([NH+]1CCC2=CC=CC=C2)CCO)CC3=CC=C(C=C3)C#CCCO

Isomeric SMILES

C1CN(C[C@@H]([NH+]1CCC2=CC=CC=C2)CCO)CC3=CC=C(C=C3)C#CCCO

InChI

InChI=1S/C25H32N2O2/c28-18-5-4-8-23-9-11-24(12-10-23)20-26-16-17-27(25(21-26)14-19-29)15-13-22-6-2-1-3-7-22/h1-3,6-7,9-12,25,28-29H,5,13-21H2/p+1/t25-/m0/s1