azanium dibutyl phosphate

C8H22NO4P — CID 3015984

IUPACazanium dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.[NH4+]
InChIInChI=1S/C8H19O4P.H3N/c1-3-5-7-11-13(9,10)12-8-6-4-2;/h3-8H2,1-2H3,(H,9,10);1H3
InChIKeyBJZJJEXXRZTYME-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.46
Rot. Bonds8

About azanium dibutyl phosphate

azanium dibutyl phosphate (PubChem CID 3015984) has the molecular formula C8H22NO4P and a molecular weight of 227.24 g/mol. Its IUPAC name is azanium dibutyl phosphate.

Molecular Properties

Compound Nameazanium dibutyl phosphate
PubChem CID3015984
Molecular FormulaC8H22NO4P
Molecular Weight227.24 g/mol
Exact Mass227.13
IUPAC Nameazanium dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.[NH4+]
InChIInChI=1S/C8H19O4P.H3N/c1-3-5-7-11-13(9,10)12-8-6-4-2;/h3-8H2,1-2H3,(H,9,10);1H3
InChIKeyBJZJJEXXRZTYME-UHFFFAOYSA-N
XLogP2.46
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze azanium dibutyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium dibutyl phosphate?
The IUPAC name of azanium dibutyl phosphate (CID 3015984) is azanium dibutyl phosphate.
What is the SMILES notation for azanium dibutyl phosphate?
The canonical SMILES for azanium dibutyl phosphate is CCCCOP(=O)([O-])OCCCC.[NH4+].
What is the InChIKey of azanium dibutyl phosphate?
The InChIKey is BJZJJEXXRZTYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P.H3N/c1-3-5-7-11-13(9,10)12-8-6-4-2;/h3-8H2,1-2H3,(H,9,10);1H3.
What are the key properties of azanium dibutyl phosphate?
azanium dibutyl phosphate has a molecular weight of 227.24 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium dibutyl phosphate is sourced from PubChem (CID 3015984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).