tetrabutylazanium;tributyl phosphate;chloride

C28H63ClNO4P — CID 175113089

IUPACtetrabutylazanium;tributyl phosphate;chloride
SMILESCCCCOP(=O)(OCCCC)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C16H36N.C12H27O4P.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h5-16H2,1-4H3;4-12H2,1-3H3;1H/q+1;;/p-1
InChIKeyWODVIVGFISFIFC-UHFFFAOYSA-M
MW544.24 g/mol
LogP6.55
Rot. Bonds24

About tetrabutylazanium;tributyl phosphate;chloride

tetrabutylazanium;tributyl phosphate;chloride (PubChem CID 175113089) has the molecular formula C28H63ClNO4P and a molecular weight of 544.24 g/mol. Its IUPAC name is tetrabutylazanium;tributyl phosphate;chloride.

Molecular Properties

Compound Nametetrabutylazanium;tributyl phosphate;chloride
PubChem CID175113089
Molecular FormulaC28H63ClNO4P
Molecular Weight544.24 g/mol
Exact Mass543.42
IUPAC Nametetrabutylazanium;tributyl phosphate;chloride
SMILESCCCCOP(=O)(OCCCC)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
InChIInChI=1S/C16H36N.C12H27O4P.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h5-16H2,1-4H3;4-12H2,1-3H3;1H/q+1;;/p-1
InChIKeyWODVIVGFISFIFC-UHFFFAOYSA-M
XLogP6.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
alumane;trioctyl phosphate
CID 175071420
methane;trioctyl phosphate
CID 174464331
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;tributyl phosphate;chloride?
The IUPAC name of tetrabutylazanium;tributyl phosphate;chloride (CID 175113089) is tetrabutylazanium;tributyl phosphate;chloride.
What is the SMILES notation for tetrabutylazanium;tributyl phosphate;chloride?
The canonical SMILES for tetrabutylazanium;tributyl phosphate;chloride is CCCCOP(=O)(OCCCC)OCCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-].
What is the InChIKey of tetrabutylazanium;tributyl phosphate;chloride?
The InChIKey is WODVIVGFISFIFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C12H27O4P.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3;/h5-16H2,1-4H3;4-12H2,1-3H3;1H/q+1;;/p-1.
What are the key properties of tetrabutylazanium;tributyl phosphate;chloride?
tetrabutylazanium;tributyl phosphate;chloride has a molecular weight of 544.24 g/mol, XLogP of 6.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;tributyl phosphate;chloride is sourced from PubChem (CID 175113089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).