2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate

C41H81NO8P- — CID 101048357

IUPAC2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p-1/t39-/m1/s1
InChIKeyLVNGJLRDBYCPGB-LDLOPFEMSA-M
MW747.07 g/mol
LogP11.42
Rot. Bonds41

About 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate

2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate (PubChem CID 101048357) has the molecular formula C41H81NO8P- and a molecular weight of 747.07 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
PubChem CID101048357
Molecular FormulaC41H81NO8P-
Molecular Weight747.07 g/mol
Exact Mass746.57
IUPAC Name2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p-1/t39-/m1/s1
InChIKeyLVNGJLRDBYCPGB-LDLOPFEMSA-M
XLogP11.42
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.07
LogP ≤ 511.42
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'}

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Related Compounds

3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-aminoethyl [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 59423091
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
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
(3-tetracosanoyloxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779170
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138189325
(3-decanoyloxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138194678

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate?
The IUPAC name of 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate (CID 101048357) is 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCN)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate?
The InChIKey is LVNGJLRDBYCPGB-LDLOPFEMSA-M. The full InChI is InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p-1/t39-/m1/s1.
What are the key properties of 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate?
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate has a molecular weight of 747.07 g/mol, XLogP of 11.42, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate is sourced from PubChem (CID 101048357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).