2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H65NO8P- — CID 71720896

IUPAC2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES[CH2-]CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H65NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,1-2,6-30H2,3-5H3,(H,37,38)/q-1/t31-/m1/s1
InChIKeyFIRPKKKWGVHZQB-WJOKGBTCSA-N
MW634.86 g/mol
LogP8.14
Rot. Bonds31

About 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 71720896) has the molecular formula C33H65NO8P- and a molecular weight of 634.86 g/mol. Its IUPAC name is 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID71720896
Molecular FormulaC33H65NO8P-
Molecular Weight634.86 g/mol
Exact Mass634.45
IUPAC Name2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES[CH2-]CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H65NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,1-2,6-30H2,3-5H3,(H,37,38)/q-1/t31-/m1/s1
InChIKeyFIRPKKKWGVHZQB-WJOKGBTCSA-N
XLogP8.14
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 167714243
2-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923414
2-[(3-henicosanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313653
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 71720896) is 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is [CH2-]CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is FIRPKKKWGVHZQB-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H65NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,1-2,6-30H2,3-5H3,(H,37,38)/q-1/t31-/m1/s1.
What are the key properties of 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 634.86 g/mol, XLogP of 8.14, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 71720896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).