2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C28H59NO7P+ — CID 162640526

IUPAC2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILES[2H]C([2H])(CCCCCCC)C([2H])([2H])CCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/p+1/t27-/m1/s1/i11D2,12D2
InChIKeyUATOAILWGVYRQS-SWUNXQBZSA-O
MW556.78 g/mol
LogP6.77
Rot. Bonds27

About 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 162640526) has the molecular formula C28H59NO7P+ and a molecular weight of 556.78 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID162640526
Molecular FormulaC28H59NO7P+
Molecular Weight556.78 g/mol
Exact Mass556.43
IUPAC Name2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILES[2H]C([2H])(CCCCCCC)C([2H])([2H])CCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/p+1/t27-/m1/s1/i11D2,12D2
InChIKeyUATOAILWGVYRQS-SWUNXQBZSA-O
XLogP6.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[hydroxy-[(2R)-2-hydroxy-3-(13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156589021
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
2-[hydroxy-[(2R)-2-hydroxy-3-(16,16,16-trideuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163332446
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 162640526) is 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is [2H]C([2H])(CCCCCCC)C([2H])([2H])CCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is UATOAILWGVYRQS-SWUNXQBZSA-O. The full InChI is InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/p+1/t27-/m1/s1/i11D2,12D2.
What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 556.78 g/mol, XLogP of 6.77, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-2-hydroxy-3-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 162640526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).