2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium

C12H25NO7P+ — CID 74654593

IUPAC2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
SMILESCC(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1
InChIKeySADLPDQPNWOMMM-UHFFFAOYSA-O
MW326.31 g/mol
LogP0.39
Rot. Bonds9

About 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium

2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium (PubChem CID 74654593) has the molecular formula C12H25NO7P+ and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
PubChem CID74654593
Molecular FormulaC12H25NO7P+
Molecular Weight326.31 g/mol
Exact Mass326.14
IUPAC Name2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
SMILESCC(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1
InChIKeySADLPDQPNWOMMM-UHFFFAOYSA-O
XLogP0.39
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.39
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

2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 21344248
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 91283424
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138232356
2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138200601
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium?
The IUPAC name of 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium (CID 74654593) is 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium is CC(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium?
The InChIKey is SADLPDQPNWOMMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3/p+1.
What are the key properties of 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium?
2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium has a molecular weight of 326.31 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium is sourced from PubChem (CID 74654593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).