diammonium 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphate

• ChemBase ID: 153110
• Molecular Formular: C20H41N2O4P
• Molecular Mass: 404.524301
• Monoisotopic Mass: 404.28039443
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)C.[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\CC/C(=C/COP(=O)([O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C.[NH4+].[NH4+]
• InChI: InChI=1S/C20H35O4P.2H3N/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23;;/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23);2*1H3
• InChIKey: FNVCAIOHPLGDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphate
• IUPAC Traditional name: diammonium 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphate
• Synonyms: all trans-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl monophosphate ammonium salt; Geranylgeranyl monophosphate ammonium salt solution

Database IDs

• MDL Number: MFCD01073353
• PubChem SID: 162247250
• PubChem CID: 71311589

CALCULATED PROPERTIES

• Acid pKa: 1.7853975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3206623
• LogD (pH = 7.4): 2.6412408
• Log P: 5.698246
• Molar Refractivity: 107.4168 cm^3
• Polarizability: 41.2232 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: methanol:ammonia solution
• Flash Point: 11 °C; 52 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• RID/ADR: UN 1993 3/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Packaging: vial of 200 μg
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C20H35O4P · 2NH3

DETAILS

Sigma Aldrich - G2543

Other Notes
Possibly involved in isoprenoid metabolism
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)