bis(benzyl(triethyl)phosphanium);hydron;phosphate

C26H45O4P3 — CID 173244140

IUPACbis(benzyl(triethyl)phosphanium);hydron;phosphate
SMILESCC[P+](CC)(CC)Cc1ccccc1.CC[P+](CC)(CC)Cc1ccccc1.O=P([O-])([O-])[O-].[H+]
InChIInChI=1S/2C13H22P.H3O4P/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h2*7-11H,4-6,12H2,1-3H3;(H3,1,2,3,4)/q2*+1;/p-2
InChIKeySOCORWLXAKKJDB-UHFFFAOYSA-L
MW514.56 g/mol
LogP5.82
Rot. Bonds10

About bis(benzyl(triethyl)phosphanium);hydron;phosphate

bis(benzyl(triethyl)phosphanium);hydron;phosphate (PubChem CID 173244140) has the molecular formula C26H45O4P3 and a molecular weight of 514.56 g/mol. Its IUPAC name is bis(benzyl(triethyl)phosphanium);hydron;phosphate.

Molecular Properties

Compound Namebis(benzyl(triethyl)phosphanium);hydron;phosphate
PubChem CID173244140
Molecular FormulaC26H45O4P3
Molecular Weight514.56 g/mol
Exact Mass514.25
IUPAC Namebis(benzyl(triethyl)phosphanium);hydron;phosphate
SMILESCC[P+](CC)(CC)Cc1ccccc1.CC[P+](CC)(CC)Cc1ccccc1.O=P([O-])([O-])[O-].[H+]
InChIInChI=1S/2C13H22P.H3O4P/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h2*7-11H,4-6,12H2,1-3H3;(H3,1,2,3,4)/q2*+1;/p-2
InChIKeySOCORWLXAKKJDB-UHFFFAOYSA-L
XLogP5.82
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 66672385
CID 66672385
tribenzyl(ethyl)phosphanium
CID 23415376
benzyl(tripropyl)phosphanium bromide
CID 68744786
dibenzyl(didecyl)phosphanium
CID 69307785
dibenzyl(dipentyl)phosphanium chloride
CID 69306220
dibenzyl(didodecyl)phosphanium bromide
CID 69306465
tribenzyl(decyl)phosphanium iodide
CID 69307604
dibenzyl-hexyl-propylphosphanium
CID 175204053
2-ethylbutylbenzene;methane
CID 158777195
CID 23340127
CID 23340127
N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 778631
benzyl(trimethyl)phosphanium;hydrochloride
CID 154945285

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(triethyl)phosphanium);hydron;phosphate?
The IUPAC name of bis(benzyl(triethyl)phosphanium);hydron;phosphate (CID 173244140) is bis(benzyl(triethyl)phosphanium);hydron;phosphate.
What is the SMILES notation for bis(benzyl(triethyl)phosphanium);hydron;phosphate?
The canonical SMILES for bis(benzyl(triethyl)phosphanium);hydron;phosphate is CC[P+](CC)(CC)Cc1ccccc1.CC[P+](CC)(CC)Cc1ccccc1.O=P([O-])([O-])[O-].[H+].
What is the InChIKey of bis(benzyl(triethyl)phosphanium);hydron;phosphate?
The InChIKey is SOCORWLXAKKJDB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H22P.H3O4P/c2*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-5(2,3)4/h2*7-11H,4-6,12H2,1-3H3;(H3,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(benzyl(triethyl)phosphanium);hydron;phosphate?
bis(benzyl(triethyl)phosphanium);hydron;phosphate has a molecular weight of 514.56 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(triethyl)phosphanium);hydron;phosphate is sourced from PubChem (CID 173244140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).