ethyl 4-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C18H30N5O2S+ MolecularWeight: 380.5281

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C18H29N5O2S/c1-3-25-18(24)23-9-7-22(8-10-23)16-5-4-6-21(14-16)13-15-11-19-17(26-2)20-12-15/h11-12,16H,3-10,13-14H2,1-2H3/p+1/t16-/m0/s1