2-{[2-({[(4-chlorophenyl)carbamoyl]oxy}imino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81223
• Molecular Formular: C18H20ClN3O3S
• Molecular Mass: 393.8877
• Monoisotopic Mass: 393.0913902
• SMILES: [n+]1(c(cccc1)SC/C(=N/OC(=O)Nc1ccc(cc1)Cl)/C(C)(C)C)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C18H20ClN3O3S/c1-18(2,3)15(12-26-16-6-4-5-11-22(16)24)21-25-17(23)20-14-9-7-13(19)8-10-14/h4-11H,12H2,1-3H3,(H,20,23)
• InChIKey: JOYRDPUSZRLNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({[(4-chlorophenyl)carbamoyl]oxy}imino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2-({[(4-chlorophenyl)carbamoyl]oxy}imino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[2-({[(4-chloroanilino)carbonyl]oxy}imino)-3,3-dimethylbutyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD03659709
• PubChem SID: 162068342
• PubChem CID: 6508902

CALCULATED PROPERTIES

• Acid pKa: 12.371199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6904373
• LogD (pH = 7.4): 4.690435
• Log P: 4.690439
• Molar Refractivity: 105.9668 cm^3
• Polarizability: 39.95607 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true