2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate

C37H78NO6P — CID 172880596

IUPAC2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)
InChIKeyUXDBPOWEWOXJCE-UHFFFAOYSA-N
MW664.01 g/mol
LogP10.09
Rot. Bonds39

About 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate

2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate (PubChem CID 172880596) has the molecular formula C37H78NO6P and a molecular weight of 664.01 g/mol. Its IUPAC name is 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate.

Molecular Properties

Compound Name2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
PubChem CID172880596
Molecular FormulaC37H78NO6P
Molecular Weight664.01 g/mol
Exact Mass663.56
IUPAC Name2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)
InChIKeyUXDBPOWEWOXJCE-UHFFFAOYSA-N
XLogP10.09
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.01
LogP ≤ 510.09
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'}

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Related Compounds

2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
CID 58404342
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate?
The IUPAC name of 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate (CID 172880596) is 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate.
What is the SMILES notation for 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate?
The canonical SMILES for 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate?
The InChIKey is UXDBPOWEWOXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40).
What are the key properties of 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate?
2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate has a molecular weight of 664.01 g/mol, XLogP of 10.09, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate is sourced from PubChem (CID 172880596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).