butylazanium;diethyl phosphate

C8H22NO4P — CID 170458045

IUPACbutylazanium;diethyl phosphate
SMILESCCCC[NH3+].CCOP(=O)([O-])OCC
InChIInChI=1S/C4H11N.C4H11O4P/c1-2-3-4-5;1-3-7-9(5,6)8-4-2/h2-5H2,1H3;3-4H2,1-2H3,(H,5,6)
InChIKeyRABYFJNQMRMWGP-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.56
Rot. Bonds6

About butylazanium;diethyl phosphate

butylazanium;diethyl phosphate (PubChem CID 170458045) has the molecular formula C8H22NO4P and a molecular weight of 227.24 g/mol. Its IUPAC name is butylazanium;diethyl phosphate.

Molecular Properties

Compound Namebutylazanium;diethyl phosphate
PubChem CID170458045
Molecular FormulaC8H22NO4P
Molecular Weight227.24 g/mol
Exact Mass227.13
IUPAC Namebutylazanium;diethyl phosphate
SMILESCCCC[NH3+].CCOP(=O)([O-])OCC
InChIInChI=1S/C4H11N.C4H11O4P/c1-2-3-4-5;1-3-7-9(5,6)8-4-2/h2-5H2,1H3;3-4H2,1-2H3,(H,5,6)
InChIKeyRABYFJNQMRMWGP-UHFFFAOYSA-N
XLogP0.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
ethyl hexyl phosphate
CID 22057005
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
triazanium;propylazanium;diphosphate
CID 154732334
magnesium dibutyl phosphate
CID 21400580
ethyl hydroxymethyl phosphate
CID 153073426
ethyl (tributylazaniumyl) phosphate
CID 154360962
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
butyl propyl phosphate;nickel
CID 88805143
diicosyl phosphate
CID 21219883
dipentyl phosphate;nickel(2+)
CID 22743882

Frequently Asked Questions

What is the IUPAC name of butylazanium;diethyl phosphate?
The IUPAC name of butylazanium;diethyl phosphate (CID 170458045) is butylazanium;diethyl phosphate.
What is the SMILES notation for butylazanium;diethyl phosphate?
The canonical SMILES for butylazanium;diethyl phosphate is CCCC[NH3+].CCOP(=O)([O-])OCC.
What is the InChIKey of butylazanium;diethyl phosphate?
The InChIKey is RABYFJNQMRMWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C4H11O4P/c1-2-3-4-5;1-3-7-9(5,6)8-4-2/h2-5H2,1H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of butylazanium;diethyl phosphate?
butylazanium;diethyl phosphate has a molecular weight of 227.24 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;diethyl phosphate is sourced from PubChem (CID 170458045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).