2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C18H23N5O2S MolecularWeight: 373.47252

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[O-]

InChI

InChI=1S/C18H23N5O2S/c1-2-5-14-12-16(24)21-18(20-14)26-13-17(25)23-10-8-22(9-11-23)15-6-3-4-7-19-15/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,20,21,24)