methyl-phenethyl-[(3S)-1-(2-pyrimidin-2-ylsulfanylethanoyl)piperidin-3-yl]azanium

Systemtic Name: methyl-phenethyl-[(3S)-1-(2-pyrimidin-2-ylsulfanylethanoyl)piperidin-3-yl]azanium Openeye Name: methyl-phenethyl-[(3S)-1-(2-pyrimidin-2-ylsulfanylacetyl)-3-piperidyl]ammonium CAS Name: methyl-[(3S)-1-[1-oxo-2-(2-pyrimidinylthio)ethyl]-3-piperidinyl]-phenethylammonium IUPAC Name: methyl-phenethyl-[(3S)-1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-3-yl]azanium Traditional Name: methyl-phenethyl-[(3S)-1-[2-(2-pyrimidylthio)acetyl]-3-piperidyl]ammonium Formula: C20H27N4OS+ MolecularWeight: 371.51958

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC=CC=C1)C2CCCN(C2)C(=O)CSC3=NC=CC=N3

Isomeric SMILES

C[NH+](CCC1=CC=CC=C1)[C@H]2CCCN(C2)C(=O)CSC3=NC=CC=N3

InChI

InChI=1S/C20H26N4OS/c1-23(14-10-17-7-3-2-4-8-17)18-9-5-13-24(15-18)19(25)16-26-20-21-11-6-12-22-20/h2-4,6-8,11-12,18H,5,9-10,13-16H2,1H3/p+1/t18-/m0/s1