azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

C8H8F14NO4P — CID 158297336

IUPACazanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
SMILESO=P([O-])(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H5F14O4P.H3N/c9-3(10,5(13,14)7(17,18)19)1-25-27(23,24)26-2-4(11,12)6(15,16)8(20,21)22;/h1-2H2,(H,23,24);1H3
InChIKeyGMBOFSYNQUIEKM-UHFFFAOYSA-N
MW479.10 g/mol
LogP4.53
Rot. Bonds8

About azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate (PubChem CID 158297336) has the molecular formula C8H8F14NO4P and a molecular weight of 479.10 g/mol. Its IUPAC name is azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate.

Molecular Properties

Compound Nameazanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
PubChem CID158297336
Molecular FormulaC8H8F14NO4P
Molecular Weight479.10 g/mol
Exact Mass479.00
IUPAC Nameazanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
SMILESO=P([O-])(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H5F14O4P.H3N/c9-3(10,5(13,14)7(17,18)19)1-25-27(23,24)26-2-4(11,12)6(15,16)8(20,21)22;/h1-2H2,(H,23,24);1H3
InChIKeyGMBOFSYNQUIEKM-UHFFFAOYSA-N
XLogP4.53
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.10
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The IUPAC name of azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate (CID 158297336) is azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate.
What is the SMILES notation for azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The canonical SMILES for azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate is O=P([O-])(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
The InChIKey is GMBOFSYNQUIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F14O4P.H3N/c9-3(10,5(13,14)7(17,18)19)1-25-27(23,24)26-2-4(11,12)6(15,16)8(20,21)22;/h1-2H2,(H,23,24);1H3.
What are the key properties of azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate?
azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate has a molecular weight of 479.10 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium bis(2,2,3,3,4,4,4-heptafluorobutyl) phosphate is sourced from PubChem (CID 158297336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).