bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate

C20H46NO6P — CID 164511657

IUPACbis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.OCC[NH2+]CCO
InChIInChI=1S/C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2
InChIKeyGKKMCECQQIKAHA-UHFFFAOYSA-N
MW427.56 g/mol
LogP2.48
Rot. Bonds20

About bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate

bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate (PubChem CID 164511657) has the molecular formula C20H46NO6P and a molecular weight of 427.56 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
PubChem CID164511657
Molecular FormulaC20H46NO6P
Molecular Weight427.56 g/mol
Exact Mass427.31
IUPAC Namebis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.OCC[NH2+]CCO
InChIInChI=1S/C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2
InChIKeyGKKMCECQQIKAHA-UHFFFAOYSA-N
XLogP2.48
TPSA126.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate 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

octacosyl hydrogen phosphate
CID 20569356
potassium;hexadecyl hydrogen phosphate;phosphoric acid
CID 162057892
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
CID 175201146
2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl hydrogen phosphate
CID 21121356
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 21116399
bis(2-hydroxyethyl)azanium;hexadecyl sulfate
CID 53447388
sodium;dihydrogen phosphate;heptyl dihydrogen phosphate
CID 172707901
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
hexyl nonyl hydrogen phosphate
CID 23169649
octatriacontyl dihydrogen phosphate
CID 140979287
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate?
The IUPAC name of bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate (CID 164511657) is bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])O.OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate?
The InChIKey is GKKMCECQQIKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H2,17,18,19);5-7H,1-4H2.
What are the key properties of bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate?
bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate has a molecular weight of 427.56 g/mol, XLogP of 2.48, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate is sourced from PubChem (CID 164511657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).