hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate

C26H56NO4P — CID 45487018

IUPAChexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC
InChIInChI=1S/C26H56NO4P/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-25-30-32(28,29)31-26-24-27(3,4)23-21-10-8-6-2/h5-26H2,1-4H3
InChIKeyVWJLTKIYNOMJGP-UHFFFAOYSA-N
MW477.71 g/mol
LogP7.63
Rot. Bonds25

About hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate

hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate (PubChem CID 45487018) has the molecular formula C26H56NO4P and a molecular weight of 477.71 g/mol. Its IUPAC name is hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Namehexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
PubChem CID45487018
Molecular FormulaC26H56NO4P
Molecular Weight477.71 g/mol
Exact Mass477.39
IUPAC Namehexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC
InChIInChI=1S/C26H56NO4P/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-25-30-32(28,29)31-26-24-27(3,4)23-21-10-8-6-2/h5-26H2,1-4H3
InChIKeyVWJLTKIYNOMJGP-UHFFFAOYSA-N
XLogP7.63
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 57.63
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 hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl 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

2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
diicosyl phosphate
CID 21219883
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
CID 44612947
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
zinc bis(dinonyl phosphate)
CID 87237924

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate?
The IUPAC name of hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate (CID 45487018) is hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate?
The canonical SMILES for hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCC.
What is the InChIKey of hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate?
The InChIKey is VWJLTKIYNOMJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO4P/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-25-30-32(28,29)31-26-24-27(3,4)23-21-10-8-6-2/h5-26H2,1-4H3.
What are the key properties of hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate?
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate has a molecular weight of 477.71 g/mol, XLogP of 7.63, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 45487018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).