2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium

C12H27NO6P+ — CID 162176524

IUPAC2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(=O)OCC(O)COP(C)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H27NO6P/c1-6-12(15)17-9-11(14)10-19-20(5,16)18-8-7-13(2,3)4/h11,14H,6-10H2,1-5H3/q+1
InChIKeyAFKSMNJTAYKDBR-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.86
Rot. Bonds10

About 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium

2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium (PubChem CID 162176524) has the molecular formula C12H27NO6P+ and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium
PubChem CID162176524
Molecular FormulaC12H27NO6P+
Molecular Weight312.32 g/mol
Exact Mass312.16
IUPAC Name2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(=O)OCC(O)COP(C)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H27NO6P/c1-6-12(15)17-9-11(14)10-19-20(5,16)18-8-7-13(2,3)4/h11,14H,6-10H2,1-5H3/q+1
InChIKeyAFKSMNJTAYKDBR-UHFFFAOYSA-N
XLogP0.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
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

(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 134433135
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane
CID 162049782
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2S)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2S)-2-hydroxy-3-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 161387156
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium (CID 162176524) is 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium is CCC(=O)OCC(O)COP(C)(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AFKSMNJTAYKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO6P/c1-6-12(15)17-9-11(14)10-19-20(5,16)18-8-7-13(2,3)4/h11,14H,6-10H2,1-5H3/q+1.
What are the key properties of 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium?
2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 312.32 g/mol, XLogP of 0.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 162176524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).