4,6-dimethyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: 4,6-dimethyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: 4,6-dimethyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine; 4-hydroxy-4-oxo-butanoate CAS Name: 4,6-dimethyl-2-[2-(1-piperidin-1-iumyl)ethylthio]pyrimidine; 4-hydroxy-4-oxobutanoate IUPAC Name: 4,6-dimethyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)pyrimidine; 4-hydroxy-4-oxobutanoate Traditional Name: 4,6-dimethyl-2-(2-piperidin-1-ium-1-ylethylthio)pyrimidine; 4-hydroxy-4-keto-butyrate Formula: C17H27N3O4S MolecularWeight: 369.47898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC[NH+]2CCCCC2)C.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC(=NC(=N1)SCC[NH+]2CCCCC2)C.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C13H21N3S.C4H6O4/c1-11-10-12(2)15-13(14-11)17-9-8-16-6-4-3-5-7-16;5-3(6)1-2-4(7)8/h10H,3-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)