(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C26H57N2O5P — CID 10255716

IUPAC(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(N)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(27)25-33-34(29,30)32-23-21-28(2,3)4/h26H,5-25,27H2,1-4H3
InChIKeyLERKXLHNFMSUIG-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.80
Rot. Bonds26

About (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10255716) has the molecular formula C26H57N2O5P and a molecular weight of 508.73 g/mol. Its IUPAC name is (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10255716
Molecular FormulaC26H57N2O5P
Molecular Weight508.73 g/mol
Exact Mass508.40
IUPAC Name(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(N)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(27)25-33-34(29,30)32-23-21-28(2,3)4/h26H,5-25,27H2,1-4H3
InChIKeyLERKXLHNFMSUIG-UHFFFAOYSA-N
XLogP5.80
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 10255716) is (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(N)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LERKXLHNFMSUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(27)25-33-34(29,30)32-23-21-28(2,3)4/h26H,5-25,27H2,1-4H3.
What are the key properties of (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 508.73 g/mol, XLogP of 5.80, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10255716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).