[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate

C39H77NO8P- — CID 101048334

IUPAC[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/p-1/t37-/m1/s1
InChIKeySKWDCOTXHWCSGS-DIPNUNPCSA-M
MW719.02 g/mol
LogP10.47
Rot. Bonds38

About [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate

[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate (PubChem CID 101048334) has the molecular formula C39H77NO8P- and a molecular weight of 719.02 g/mol. Its IUPAC name is [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
PubChem CID101048334
Molecular FormulaC39H77NO8P-
Molecular Weight719.02 g/mol
Exact Mass718.54
IUPAC Name[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/p-1/t37-/m1/s1
InChIKeySKWDCOTXHWCSGS-DIPNUNPCSA-M
XLogP10.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
[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
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate?
The IUPAC name of [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate (CID 101048334) is [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate?
The InChIKey is SKWDCOTXHWCSGS-DIPNUNPCSA-M. The full InChI is InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/p-1/t37-/m1/s1.
What are the key properties of [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate?
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate has a molecular weight of 719.02 g/mol, XLogP of 10.47, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate is sourced from PubChem (CID 101048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).