2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium

C32H64NO8P — CID 163183358

IUPAC2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
SMILES[CH2-]CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[NH3+]
InChIInChI=1S/C32H63NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-20-10-8-6-4-2/h30H,2-29,33H2,1H3,(H,36,37)/q-1/p+1/t30-/m1/s1
InChIKeyOCUJFRWAZNEAKC-SSEXGKCCSA-O
MW621.84 g/mol
LogP7.64
Rot. Bonds32

About 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium

2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium (PubChem CID 163183358) has the molecular formula C32H64NO8P and a molecular weight of 621.84 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
PubChem CID163183358
Molecular FormulaC32H64NO8P
Molecular Weight621.84 g/mol
Exact Mass621.44
IUPAC Name2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium
SMILES[CH2-]CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[NH3+]
InChIInChI=1S/C32H63NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-20-10-8-6-4-2/h30H,2-29,33H2,1H3,(H,36,37)/q-1/p+1/t30-/m1/s1
InChIKeyOCUJFRWAZNEAKC-SSEXGKCCSA-O
XLogP7.64
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.84
LogP ≤ 57.64
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[hydroxy-[(2R)-2-octadecanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxyethylazanium
CID 155289121
2-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 163410136
2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 154815530
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] dodecanoate
CID 155817654
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-heptadecanoyloxypropyl] docosanoate
CID 52924722
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] hexacosanoate
CID 134751467
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
CID 134782801
[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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium (CID 163183358) is 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium is [CH2-]CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[NH3+].
What is the InChIKey of 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium?
The InChIKey is OCUJFRWAZNEAKC-SSEXGKCCSA-O. The full InChI is InChI=1S/C32H63NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33)41-32(35)25-23-20-10-8-6-4-2/h30H,2-29,33H2,1H3,(H,36,37)/q-1/p+1/t30-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium?
2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium has a molecular weight of 621.84 g/mol, XLogP of 7.64, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-nonanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethylazanium is sourced from PubChem (CID 163183358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).