sodium 2-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]ethyl sulfate

• ChemBase ID: 185616
• Molecular Formular: C10H13N2NaO6S
• Molecular Mass: 312.27479
• Monoisotopic Mass: 312.03920143
• SMILES: S(=O)(=O)([O-])OCC/N=C/c1c(c(ncc1CO)C)O.[Na+]
• Canonical SMILES: OCc1cnc(c(c1/C=N/CCOS(=O)(=O)[O-])O)C.[Na+]
• InChI: InChI=1S/C10H14N2O6S.Na/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18-19(15,16)17;/h4-5,13-14H,2-3,6H2,1H3,(H,15,16,17);/q;+1/p-1/b11-5+
• InChIKey: XTONYOBDHHFVDL-HMXKFKBXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]ethyl sulfate
• IUPAC Traditional name: sodium 2-[(E)-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino]ethyl sulfate

Database IDs

• PubChem SID: 164241526
• PubChem CID: 23704771

CALCULATED PROPERTIES

• Acid pKa: -2.328233
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1874301
• LogD (pH = 7.4): -3.2813358
• Log P: -3.1876342
• Molar Refractivity: 65.9896 cm^3
• Polarizability: 25.934742 Å^3
• Polar Surface Area: 132.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds