2-[(3,3-dimethyl-2-{[(methylcarbamoyl)oxy]imino}butyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 81224
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: [n+]1(c(cccc1)SC/C(=N/OC(=O)NC)/C(C)(C)C)[O-]
• Canonical SMILES: CNC(=O)O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C13H19N3O3S/c1-13(2,3)10(15-19-12(17)14-4)9-20-11-7-5-6-8-16(11)18/h5-8H,9H2,1-4H3,(H,14,17)
• InChIKey: UWAPSMRXVDDNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-2-{[(methylcarbamoyl)oxy]imino}butyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(3,3-dimethyl-2-{[(methylcarbamoyl)oxy]imino}butyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-{[3,3-dimethyl-2-({[(methylamino)carbonyl]oxy}imino)butyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD00120876
• PubChem SID: 162068343
• PubChem CID: 5708773

CALCULATED PROPERTIES

• Acid pKa: 13.551479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.068822
• LogD (pH = 7.4): 2.068826
• Log P: 2.0688262
• Molar Refractivity: 79.6036 cm^3
• Polarizability: 30.35686 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true