[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)

C25H58ClFN2O6P2 — CID 134885520

IUPAC[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=P([O-])(O)C(F)(Cl)P(=O)([O-])O
InChIInChI=1S/2C12H27N.CH4ClFO6P2/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,10(4,5)6)11(7,8)9/h2*4-12H2,1-3H3;(H2,4,5,6)(H2,7,8,9)
InChIKeyPUSRLUPTCDFTQC-UHFFFAOYSA-N
MW599.15 g/mol
LogP3.44
Rot. Bonds20

About [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)

[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium) (PubChem CID 134885520) has the molecular formula C25H58ClFN2O6P2 and a molecular weight of 599.15 g/mol. Its IUPAC name is [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium).

Molecular Properties

Compound Name[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)
PubChem CID134885520
Molecular FormulaC25H58ClFN2O6P2
Molecular Weight599.15 g/mol
Exact Mass598.34
IUPAC Name[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)
SMILESCCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=P([O-])(O)C(F)(Cl)P(=O)([O-])O
InChIInChI=1S/2C12H27N.CH4ClFO6P2/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,10(4,5)6)11(7,8)9/h2*4-12H2,1-3H3;(H2,4,5,6)(H2,7,8,9)
InChIKeyPUSRLUPTCDFTQC-UHFFFAOYSA-N
XLogP3.44
TPSA129.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.15
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tributylazanium)
CID 159674571
5-(dibutylazaniumyl)pentanoate
CID 28983390
[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
CID 15667206
1,1-difluorohexylphosphonic acid
CID 87256620
dibutyl(2-hydroxyethyl)azanium
CID 18920823
dibutyl(propyl)azanium;propane
CID 176561403
dibutyl(octadecyl)azanium
CID 18405855
bis(trifluoromethylsulfonyl)azanide;triheptylazanium
CID 134716538
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
azanium [1-azaniumyl-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
CID 139077100
4-[butyl(ethyl)azaniumyl]butanoate
CID 42233866
tripentylazanium
CID 6993016

Frequently Asked Questions

What is the IUPAC name of [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)?
The IUPAC name of [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium) (CID 134885520) is [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium).
What is the SMILES notation for [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)?
The canonical SMILES for [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium) is CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.O=P([O-])(O)C(F)(Cl)P(=O)([O-])O.
What is the InChIKey of [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)?
The InChIKey is PUSRLUPTCDFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.CH4ClFO6P2/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,10(4,5)6)11(7,8)9/h2*4-12H2,1-3H3;(H2,4,5,6)(H2,7,8,9).
What are the key properties of [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)?
[chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium) has a molecular weight of 599.15 g/mol, XLogP of 3.44, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro-fluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium) is sourced from PubChem (CID 134885520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).