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

• ChemBase ID: 81222
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: [n+]1(c(cccc1)SC/C(=N/OC(=O)Nc1ccccc1)/C(C)(C)C)[O-]
• Canonical SMILES: O=C(Nc1ccccc1)O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C18H21N3O3S/c1-18(2,3)15(13-25-16-11-7-8-12-21(16)23)20-24-17(22)19-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,19,22)
• InChIKey: NQSYVMSMCWUXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120873
• PubChem SID: 162068341
• PubChem CID: 5708771

CALCULATED PROPERTIES

• Acid pKa: 12.383368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0863905
• LogD (pH = 7.4): 4.0863905
• Log P: 4.086395
• Molar Refractivity: 101.162 cm^3
• Polarizability: 38.064068 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true