[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)

C49H109F2N3O6P2 — CID 15667206

IUPAC[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])C(F)(F)P(=O)([O-])O
InChIInChI=1S/3C16H36N.CH4F2O6P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,10(4,5)6)11(7,8)9/h3*5-16H2,1-4H3;(H2,4,5,6)(H2,7,8,9)/q3*+1;/p-3
InChIKeyRUZFZXHXSVABSU-UHFFFAOYSA-K
MW936.37 g/mol
LogP13.01
Rot. Bonds38

About [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)

[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium) (PubChem CID 15667206) has the molecular formula C49H109F2N3O6P2 and a molecular weight of 936.37 g/mol. Its IUPAC name is [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium).

Molecular Properties

Compound Name[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
PubChem CID15667206
Molecular FormulaC49H109F2N3O6P2
Molecular Weight936.37 g/mol
Exact Mass935.78
IUPAC Name[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])C(F)(F)P(=O)([O-])O
InChIInChI=1S/3C16H36N.CH4F2O6P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,10(4,5)6)11(7,8)9/h3*5-16H2,1-4H3;(H2,4,5,6)(H2,7,8,9)/q3*+1;/p-3
InChIKeyRUZFZXHXSVABSU-UHFFFAOYSA-K
XLogP13.01
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.37
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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bis(tetrabutylazanium);carbonate
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ditert-butyl hydrogen phosphate;tetrabutylazanium
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Frequently Asked Questions

What is the IUPAC name of [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)?
The IUPAC name of [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium) (CID 15667206) is [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium).
What is the SMILES notation for [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)?
The canonical SMILES for [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])([O-])C(F)(F)P(=O)([O-])O.
What is the InChIKey of [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)?
The InChIKey is RUZFZXHXSVABSU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H36N.CH4F2O6P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,10(4,5)6)11(7,8)9/h3*5-16H2,1-4H3;(H2,4,5,6)(H2,7,8,9)/q3*+1;/p-3.
What are the key properties of [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)?
[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium) has a molecular weight of 936.37 g/mol, XLogP of 13.01, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium) is sourced from PubChem (CID 15667206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).