dibutyl phosphate;hexadecyl(trimethyl)azanium

C27H60NO4P — CID 19078841

IUPACdibutyl phosphate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C19H42N.C8H19O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-19H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyCCFDMJBBGIJYQZ-UHFFFAOYSA-M
MW493.75 g/mol
LogP8.26
Rot. Bonds23

About dibutyl phosphate;hexadecyl(trimethyl)azanium

dibutyl phosphate;hexadecyl(trimethyl)azanium (PubChem CID 19078841) has the molecular formula C27H60NO4P and a molecular weight of 493.75 g/mol. Its IUPAC name is dibutyl phosphate;hexadecyl(trimethyl)azanium.

Molecular Properties

Compound Namedibutyl phosphate;hexadecyl(trimethyl)azanium
PubChem CID19078841
Molecular FormulaC27H60NO4P
Molecular Weight493.75 g/mol
Exact Mass493.43
IUPAC Namedibutyl phosphate;hexadecyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C19H42N.C8H19O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-19H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyCCFDMJBBGIJYQZ-UHFFFAOYSA-M
XLogP8.26
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.75
LogP ≤ 58.26
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'}

Analyze dibutyl phosphate;hexadecyl(trimethyl)azanium with MolForge

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

Launch Full Analysis

Related Compounds

decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
sodium butyl decyl phosphate
CID 174997110

Frequently Asked Questions

What is the IUPAC name of dibutyl phosphate;hexadecyl(trimethyl)azanium?
The IUPAC name of dibutyl phosphate;hexadecyl(trimethyl)azanium (CID 19078841) is dibutyl phosphate;hexadecyl(trimethyl)azanium.
What is the SMILES notation for dibutyl phosphate;hexadecyl(trimethyl)azanium?
The canonical SMILES for dibutyl phosphate;hexadecyl(trimethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCOP(=O)([O-])OCCCC.
What is the InChIKey of dibutyl phosphate;hexadecyl(trimethyl)azanium?
The InChIKey is CCFDMJBBGIJYQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C8H19O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-7-11-13(9,10)12-8-6-4-2/h5-19H2,1-4H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of dibutyl phosphate;hexadecyl(trimethyl)azanium?
dibutyl phosphate;hexadecyl(trimethyl)azanium has a molecular weight of 493.75 g/mol, XLogP of 8.26, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl phosphate;hexadecyl(trimethyl)azanium is sourced from PubChem (CID 19078841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).