1-[(1S)-1,3-dicarboxypropyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122690
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: [n+]1(cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)O)[O-]
• Canonical SMILES: [O-][n+]1cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C10H14N2O5/c1-6-7(2)12(17)5-11(6)8(10(15)16)3-4-9(13)14/h5,8H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1
• InChIKey: PZJYMLLADNBEON-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1,3-dicarboxypropyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-[(1S)-1,3-dicarboxypropyl]-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: (S)-1-(1,3-dicarboxypropyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162217043
• PubChem CID: 14539187

CALCULATED PROPERTIES

• Acid pKa: 3.3129272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2646756
• LogD (pH = 7.4): -6.2318277
• Log P: 0.3412284
• Molar Refractivity: 57.9921 cm^3
• Polarizability: 21.60734 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds