tris(cyclohexanaminium) 2-(phosphonatooxy)prop-2-enoate

• ChemBase ID: 183969
• Molecular Formular: C21H44N3O6P
• Molecular Mass: 465.564321
• Monoisotopic Mass: 465.29677277
• SMILES: P(=O)(OC(=C)C(=O)[O-])([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
• Canonical SMILES: [O-]C(=O)C(=C)OP(=O)([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
• InChI: InChI=1S/3C6H13N.C3H5O6P/c3*7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h3*6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
• InChIKey: MJKYGUXBFYGLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(cyclohexanaminium) 2-(phosphonatooxy)prop-2-enoate
• IUPAC Traditional name: tris(cyclohexylammonium ion) phosphonatoenolpyruvate

Database IDs

• PubChem SID: 164239879
• PubChem CID: 24212011

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 38.7254 cm^3
• Polarizability: 11.58429 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 cyclo -C6H11NH3+
• Classification: Rare Derivatives of Natural Compounds