2-({3-nitro-6-[(1-oxidopyridin-1-ium-2-yl)sulfanyl]pyridin-2-yl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 86248
• Molecular Formular: C15H10N4O4S2
• Molecular Mass: 374.3943
• Monoisotopic Mass: 374.01434682
• SMILES: [N+](=O)(c1ccc(nc1Sc1cccc[n+]1[O-])Sc1cccc[n+]1[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Sc1cccc[n+]1[O-])Sc1cccc[n+]1[O-]
• InChI: InChI=1S/C15H10N4O4S2/c20-17-9-3-1-5-13(17)24-12-8-7-11(19(22)23)15(16-12)25-14-6-2-4-10-18(14)21/h1-10H
• InChIKey: YJGAVQRLUFDPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-nitro-6-[(1-oxidopyridin-1-ium-2-yl)sulfanyl]pyridin-2-yl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({3-nitro-6-[(1-oxidopyridin-1-ium-2-yl)sulfanyl]pyridin-2-yl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-({3-nitro-6-[(1-oxidopyridinium-2-yl)thio]-2-pyridyl}thio)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00817035
• PubChem SID: 162073364
• PubChem CID: 2798131

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5200682
• LogD (pH = 7.4): 2.520069
• Log P: 2.520069
• Molar Refractivity: 98.7298 cm^3
• Polarizability: 35.836773 Å^3
• Polar Surface Area: 109.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true