[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H65N2O9P — CID 138114315

IUPAC[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(N)=O
InChIInChI=1S/C33H65N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-35(2,3)4)44-33(38)25-22-19-16-17-20-23-31(34)36/h30H,5-29H2,1-4H3,(H2-,34,36,39,40)
InChIKeyXESJPMXDDSGUSC-UHFFFAOYSA-N
MW664.86 g/mol
LogP6.35
Rot. Bonds32

About [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138114315) has the molecular formula C33H65N2O9P and a molecular weight of 664.86 g/mol. Its IUPAC name is [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138114315
Molecular FormulaC33H65N2O9P
Molecular Weight664.86 g/mol
Exact Mass664.44
IUPAC Name[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(N)=O
InChIInChI=1S/C33H65N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-35(2,3)4)44-33(38)25-22-19-16-17-20-23-31(34)36/h30H,5-29H2,1-4H3,(H2-,34,36,39,40)
InChIKeyXESJPMXDDSGUSC-UHFFFAOYSA-N
XLogP6.35
TPSA154.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138114315) is [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(N)=O.
What is the InChIKey of [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XESJPMXDDSGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N2O9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-35(2,3)4)44-33(38)25-22-19-16-17-20-23-31(34)36/h30H,5-29H2,1-4H3,(H2-,34,36,39,40).
What are the key properties of [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 664.86 g/mol, XLogP of 6.35, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-amino-9-oxononanoyl)oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138114315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).