2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate

C27H56NO8P — CID 58404342

IUPAC2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCC(=O)OC
InChIInChI=1S/C27H56NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-33-24-26(25-36-37(30,31)35-23-20-28)34-22-18-16-19-27(29)32-2/h26H,3-25,28H2,1-2H3,(H,30,31)
InChIKeyYLCVQHRYJMXSPD-UHFFFAOYSA-N
MW553.72 g/mol
LogP4.96
Rot. Bonds29

About 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate

2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate (PubChem CID 58404342) has the molecular formula C27H56NO8P and a molecular weight of 553.72 g/mol. Its IUPAC name is 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
PubChem CID58404342
Molecular FormulaC27H56NO8P
Molecular Weight553.72 g/mol
Exact Mass553.37
IUPAC Name2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCC(=O)OC
InChIInChI=1S/C27H56NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-33-24-26(25-36-37(30,31)35-23-20-28)34-22-18-16-19-27(29)32-2/h26H,3-25,28H2,1-2H3,(H,30,31)
InChIKeyYLCVQHRYJMXSPD-UHFFFAOYSA-N
XLogP4.96
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2,3-dihexadecoxypropyl phosphate
CID 172880596
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87356824
2-azaniumylethyl [(2R)-3-hydroxy-2-octadecanoyloxypropyl] phosphate
CID 90658453
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300196

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate?
The IUPAC name of 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate (CID 58404342) is 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[NH3+])OCCCCC(=O)OC.
What is the InChIKey of 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate?
The InChIKey is YLCVQHRYJMXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-33-24-26(25-36-37(30,31)35-23-20-28)34-22-18-16-19-27(29)32-2/h26H,3-25,28H2,1-2H3,(H,30,31).
What are the key properties of 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate?
2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate has a molecular weight of 553.72 g/mol, XLogP of 4.96, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate is sourced from PubChem (CID 58404342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).