2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C13H29NO7P+ — CID 138287973

IUPAC2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H28NO7P/c1-5-6-7-13(16)19-10-12(15)11-21-22(17,18)20-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3/p+1
InChIKeyWHRCNWNTUHVMQU-UHFFFAOYSA-O
MW342.35 g/mol
LogP0.92
Rot. Bonds12

About 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138287973) has the molecular formula C13H29NO7P+ and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID138287973
Molecular FormulaC13H29NO7P+
Molecular Weight342.35 g/mol
Exact Mass342.17
IUPAC Name2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H28NO7P/c1-5-6-7-13(16)19-10-12(15)11-21-22(17,18)20-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3/p+1
InChIKeyWHRCNWNTUHVMQU-UHFFFAOYSA-O
XLogP0.92
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(12,12,13,13-tetradeuterioicosanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640526
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
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-[(2R)-2-hydroxy-3-(16,16,16-trideuteriohexadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163332446
2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 124519215

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 138287973) is 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WHRCNWNTUHVMQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28NO7P/c1-5-6-7-13(16)19-10-12(15)11-21-22(17,18)20-9-8-14(2,3)4/h12,15H,5-11H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 342.35 g/mol, XLogP of 0.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138287973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).