ditert-butyl hydrogen phosphate;tetrabutylazanium

C24H55NO4P+ — CID 86222702

IUPACditert-butyl hydrogen phosphate;tetrabutylazanium
SMILESCC(C)(C)OP(=O)(O)OC(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3)11-13(9,10)12-8(4,5)6/h5-16H2,1-4H3;1-6H3,(H,9,10)/q+1;
InChIKeyZMBZPMVMLZIOPS-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.72
Rot. Bonds14

About ditert-butyl hydrogen phosphate;tetrabutylazanium

ditert-butyl hydrogen phosphate;tetrabutylazanium (PubChem CID 86222702) has the molecular formula C24H55NO4P+ and a molecular weight of 452.68 g/mol. Its IUPAC name is ditert-butyl hydrogen phosphate;tetrabutylazanium.

Molecular Properties

Compound Nameditert-butyl hydrogen phosphate;tetrabutylazanium
PubChem CID86222702
Molecular FormulaC24H55NO4P+
Molecular Weight452.68 g/mol
Exact Mass452.39
IUPAC Nameditert-butyl hydrogen phosphate;tetrabutylazanium
SMILESCC(C)(C)OP(=O)(O)OC(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3)11-13(9,10)12-8(4,5)6/h5-16H2,1-4H3;1-6H3,(H,9,10)/q+1;
InChIKeyZMBZPMVMLZIOPS-UHFFFAOYSA-N
XLogP7.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

phosphoric acid;tetrabutylazanium;hydrate
CID 170920427
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
hydron;phosphono dihydrogen phosphate;tetrabutylazanium
CID 146237417
CID 131873404
CID 131873404
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
hydron;tetrabutylazanium;sulfide
CID 87064104
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595
[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
CID 15667206
bis(sulfanylidene)rhenium;sulfanide;bis(tetrabutylazanium)
CID 175741211
1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]butane
CID 140980229
tert-butyl methoxy hydrogen phosphate
CID 172731458

Frequently Asked Questions

What is the IUPAC name of ditert-butyl hydrogen phosphate;tetrabutylazanium?
The IUPAC name of ditert-butyl hydrogen phosphate;tetrabutylazanium (CID 86222702) is ditert-butyl hydrogen phosphate;tetrabutylazanium.
What is the SMILES notation for ditert-butyl hydrogen phosphate;tetrabutylazanium?
The canonical SMILES for ditert-butyl hydrogen phosphate;tetrabutylazanium is CC(C)(C)OP(=O)(O)OC(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of ditert-butyl hydrogen phosphate;tetrabutylazanium?
The InChIKey is ZMBZPMVMLZIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H19O4P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-7(2,3)11-13(9,10)12-8(4,5)6/h5-16H2,1-4H3;1-6H3,(H,9,10)/q+1;.
What are the key properties of ditert-butyl hydrogen phosphate;tetrabutylazanium?
ditert-butyl hydrogen phosphate;tetrabutylazanium has a molecular weight of 452.68 g/mol, XLogP of 7.72, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl hydrogen phosphate;tetrabutylazanium is sourced from PubChem (CID 86222702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).