2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium

C29H59NO8P+ — CID 154815530

IUPAC2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OCC[NH3+]
InChIInChI=1S/C29H58NO8P/c1-3-5-7-9-11-12-13-14-16-18-20-22-29(32)38-27(26-37-39(33,34)36-24-23-30)25-35-28(31)21-19-17-15-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/p+1/t27-/m1/s1
InChIKeyRHHGBOUDDQNMBW-HHHXNRCGSA-O
MW580.76 g/mol
LogP6.66
Rot. Bonds29

About 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium

2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium (PubChem CID 154815530) has the molecular formula C29H59NO8P+ and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
PubChem CID154815530
Molecular FormulaC29H59NO8P+
Molecular Weight580.76 g/mol
Exact Mass580.40
IUPAC Name2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OCC[NH3+]
InChIInChI=1S/C29H58NO8P/c1-3-5-7-9-11-12-13-14-16-18-20-22-29(32)38-27(26-37-39(33,34)36-24-23-30)25-35-28(31)21-19-17-15-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/p+1/t27-/m1/s1
InChIKeyRHHGBOUDDQNMBW-HHHXNRCGSA-O
XLogP6.66
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 56.66
H-Bond Donors ≤ 52
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

2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 163183358
2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 163410136
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 155289121
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] pentacosanoate
CID 134732824
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] dodecanoate
CID 163184852
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The IUPAC name of 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium (CID 154815530) is 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium.
What is the SMILES notation for 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The canonical SMILES for 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OCC[NH3+].
What is the InChIKey of 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
The InChIKey is RHHGBOUDDQNMBW-HHHXNRCGSA-O. The full InChI is InChI=1S/C29H58NO8P/c1-3-5-7-9-11-12-13-14-16-18-20-22-29(32)38-27(26-37-39(33,34)36-24-23-30)25-35-28(31)21-19-17-15-10-8-6-4-2/h27H,3-26,30H2,1-2H3,(H,33,34)/p+1/t27-/m1/s1.
What are the key properties of 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium?
2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium has a molecular weight of 580.76 g/mol, XLogP of 6.66, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium is sourced from PubChem (CID 154815530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).