dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium

C13H32NO5P — CID 87313591

IUPACdibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCOP(=O)([O-])OCCCC.C[N+](C)(C)CCO
InChIInChI=1S/C8H19O4P.C5H14NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-6(2,3)4-5-7/h3-8H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyBVWYHTLECBOSMV-UHFFFAOYSA-M
MW313.38 g/mol
LogP1.77
Rot. Bonds10

About dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium

dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87313591) has the molecular formula C13H32NO5P and a molecular weight of 313.38 g/mol. Its IUPAC name is dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namedibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
PubChem CID87313591
Molecular FormulaC13H32NO5P
Molecular Weight313.38 g/mol
Exact Mass313.20
IUPAC Namedibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCOP(=O)([O-])OCCCC.C[N+](C)(C)CCO
InChIInChI=1S/C8H19O4P.C5H14NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-6(2,3)4-5-7/h3-8H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyBVWYHTLECBOSMV-UHFFFAOYSA-M
XLogP1.77
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 phosphate;hexadecyl(trimethyl)azanium
CID 19078841
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
dibutyl phosphate;tetramethylphosphanium
CID 87474476
magnesium dibutyl phosphate
CID 21400580
bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 89486174
butyl propyl phosphate;nickel
CID 88805143
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
dibutyl phosphate;tetraethylazanium
CID 156853023
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium (CID 87313591) is dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium is CCCCOP(=O)([O-])OCCCC.C[N+](C)(C)CCO.
What is the InChIKey of dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is BVWYHTLECBOSMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O4P.C5H14NO/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-6(2,3)4-5-7/h3-8H2,1-2H3,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium?
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 313.38 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87313591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).