2-{[2,2-dichloro-1-({[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}imino)ethyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81321
• Molecular Formular: C20H13Cl4N3O3S
• Molecular Mass: 517.21252
• Monoisotopic Mass: 514.94317301
• SMILES: N(=C(\Sc1cccc[n+]1[O-])/C(Cl)Cl)/C(=O)Nc1c(cccc1)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)/N=C(\C(Cl)Cl)/Sc1cccc[n+]1[O-]
• InChI: InChI=1S/C20H13Cl4N3O3S/c21-12-8-9-15(13(22)11-12)30-16-6-2-1-5-14(16)25-20(28)26-19(18(23)24)31-17-7-3-4-10-27(17)29/h1-11,18H,(H,25,28)
• InChIKey: JLUPULGZBNXQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,2-dichloro-1-({[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}imino)ethyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2,2-dichloro-1-({[2-(2,4-dichlorophenoxy)phenyl]carbamoyl}imino)ethyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-[(2,2-dichloro{[2-(2,4-dichlorophenoxy)anilino]carbonyl}ethanimidoyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00104024
• PubChem SID: 162068440
• PubChem CID: 9582151

CALCULATED PROPERTIES

• Acid pKa: 9.828254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6308603
• LogD (pH = 7.4): 5.629344
• Log P: 5.6308804
• Molar Refractivity: 126.7691 cm^3
• Polarizability: 47.919407 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false