prop-2-ynyl phosphate;bis(tetrabutylazanium)

C35H75N2O4P — CID 11250600

IUPACprop-2-ynyl phosphate;bis(tetrabutylazanium)
SMILESC#CCOP(=[18O])([18O-])[18O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C16H36N.C3H5O4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-7-8(4,5)6/h2*5-16H2,1-4H3;1H,3H2,(H2,4,5,6)/q2*+1;/p-2/i;;4+2,5+2,6+2
InChIKeyZVNMDOUDEIDSNU-JVDIBYQTSA-L
MW624.97 g/mol
LogP8.47
Rot. Bonds26

About prop-2-ynyl phosphate;bis(tetrabutylazanium)

prop-2-ynyl phosphate;bis(tetrabutylazanium) (PubChem CID 11250600) has the molecular formula C35H75N2O4P and a molecular weight of 624.97 g/mol. Its IUPAC name is prop-2-ynyl phosphate;bis(tetrabutylazanium).

Molecular Properties

Compound Nameprop-2-ynyl phosphate;bis(tetrabutylazanium)
PubChem CID11250600
Molecular FormulaC35H75N2O4P
Molecular Weight624.97 g/mol
Exact Mass624.56
IUPAC Nameprop-2-ynyl phosphate;bis(tetrabutylazanium)
SMILESC#CCOP(=[18O])([18O-])[18O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/2C16H36N.C3H5O4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-7-8(4,5)6/h2*5-16H2,1-4H3;1H,3H2,(H2,4,5,6)/q2*+1;/p-2/i;;4+2,5+2,6+2
InChIKeyZVNMDOUDEIDSNU-JVDIBYQTSA-L
XLogP8.47
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.97
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 178182746
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tetrabutylazanium;pentahydrate
CID 173386676
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031
tetrabutylazanium;fluoride;dihydrate
CID 22343550
tetrabutylazanium;chloride;hydrobromide
CID 160850218
potassium;tetrabutylazanium;diiodide
CID 144841578
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
phosphane;tetrabutylazanium;fluoride
CID 174703499

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl phosphate;bis(tetrabutylazanium)?
The IUPAC name of prop-2-ynyl phosphate;bis(tetrabutylazanium) (CID 11250600) is prop-2-ynyl phosphate;bis(tetrabutylazanium).
What is the SMILES notation for prop-2-ynyl phosphate;bis(tetrabutylazanium)?
The canonical SMILES for prop-2-ynyl phosphate;bis(tetrabutylazanium) is C#CCOP(=[18O])([18O-])[18O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of prop-2-ynyl phosphate;bis(tetrabutylazanium)?
The InChIKey is ZVNMDOUDEIDSNU-JVDIBYQTSA-L. The full InChI is InChI=1S/2C16H36N.C3H5O4P/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-7-8(4,5)6/h2*5-16H2,1-4H3;1H,3H2,(H2,4,5,6)/q2*+1;/p-2/i;;4+2,5+2,6+2.
What are the key properties of prop-2-ynyl phosphate;bis(tetrabutylazanium)?
prop-2-ynyl phosphate;bis(tetrabutylazanium) has a molecular weight of 624.97 g/mol, XLogP of 8.47, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl phosphate;bis(tetrabutylazanium) is sourced from PubChem (CID 11250600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).