[(3S)-1-methylpiperidin-1-ium-3-yl]methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-azanium

Systemtic Name: [(3S)-1-methylpiperidin-1-ium-3-yl]methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-azanium Openeye Name: [(3S)-1-methylpiperidin-1-ium-3-yl]methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethyl-ammonium CAS Name: [(3S)-1-methyl-3-piperidin-1-iumyl]methyl-[[2-(methylthio)-5-pyrimidinyl]methyl]-phenethylammonium IUPAC Name: [(3S)-1-methylpiperidin-1-ium-3-yl]methyl-[(2-methylsulfanylpyrimidin-5-yl)methyl]-phenethylazanium Traditional Name: [(3S)-1-methylpiperidin-1-ium-3-yl]methyl-[[2-(methylthio)pyrimidin-5-yl]methyl]-phenethyl-ammonium Formula: C21H32N4S+2 MolecularWeight: 372.57058

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCC(C1)C[NH+](CCC2=CC=CC=C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

C[NH+]1CCC[C@@H](C1)C[NH+](CCC2=CC=CC=C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C21H30N4S/c1-24-11-6-9-19(15-24)16-25(12-10-18-7-4-3-5-8-18)17-20-13-22-21(26-2)23-14-20/h3-5,7-8,13-14,19H,6,9-12,15-17H2,1-2H3/p+2/t19-/m0/s1