3-[[4,5-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[4,5-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[4,5-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4,5-dimethyl-6-(4-methyl-1-piperazin-4-iumyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[[4,5-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4,5-dimethyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]thio]methyl]benzoate Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N2CC[NH+](CC2)C)SCC3=CC=CC(=C3)C(=O)[O-])C

Isomeric SMILES

CC1=C(N=C(N=C1N2CC[NH+](CC2)C)SCC3=CC=CC(=C3)C(=O)[O-])C

InChI

InChI=1S/C19H24N4O2S/c1-13-14(2)20-19(21-17(13)23-9-7-22(3)8-10-23)26-12-15-5-4-6-16(11-15)18(24)25/h4-6,11H,7-10,12H2,1-3H3,(H,24,25)