[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate

C53H108NO7P — CID 100920727

IUPAC[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C53H108NO7P/c1-6-9-12-15-18-21-24-27-28-31-34-37-40-43-47-58-52(50-61-62(56,57)60-48-46-54(4)5)49-59-53(55)51(44-41-38-35-32-29-25-22-19-16-13-10-7-2)45-42-39-36-33-30-26-23-20-17-14-11-8-3/h51-52H,6-50H2,1-5H3,(H,56,57)/t52-/m0/s1
InChIKeyRZNARYDDRLAKEO-MPLRIKRWSA-N
MW902.42 g/mol
LogP16.89
Rot. Bonds52

About [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate

[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate (PubChem CID 100920727) has the molecular formula C53H108NO7P and a molecular weight of 902.42 g/mol. Its IUPAC name is [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
PubChem CID100920727
Molecular FormulaC53H108NO7P
Molecular Weight902.42 g/mol
Exact Mass901.79
IUPAC Name[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C53H108NO7P/c1-6-9-12-15-18-21-24-27-28-31-34-37-40-43-47-58-52(50-61-62(56,57)60-48-46-54(4)5)49-59-53(55)51(44-41-38-35-32-29-25-22-19-16-13-10-7-2)45-42-39-36-33-30-26-23-20-17-14-11-8-3/h51-52H,6-50H2,1-5H3,(H,56,57)/t52-/m0/s1
InChIKeyRZNARYDDRLAKEO-MPLRIKRWSA-N
XLogP16.89
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.42
LogP ≤ 516.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
CID 101215337
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
CID 162081167
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 131820980

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The IUPAC name of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate (CID 100920727) is [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate.
What is the SMILES notation for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The canonical SMILES for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate is CCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C.
What is the InChIKey of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The InChIKey is RZNARYDDRLAKEO-MPLRIKRWSA-N. The full InChI is InChI=1S/C53H108NO7P/c1-6-9-12-15-18-21-24-27-28-31-34-37-40-43-47-58-52(50-61-62(56,57)60-48-46-54(4)5)49-59-53(55)51(44-41-38-35-32-29-25-22-19-16-13-10-7-2)45-42-39-36-33-30-26-23-20-17-14-11-8-3/h51-52H,6-50H2,1-5H3,(H,56,57)/t52-/m0/s1.
What are the key properties of [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate has a molecular weight of 902.42 g/mol, XLogP of 16.89, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate is sourced from PubChem (CID 100920727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).