propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C11H28NO8P — CID 174901552

IUPACpropane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCC(C)=O.C[N+](C)(C)CCOP(=O)([O-])O.OCC(O)CO
InChIInChI=1S/C5H14NO4P.C3H8O3.C3H6O/c1-6(2,3)4-5-10-11(7,8)9;4-1-3(6)2-5;1-3(2)4/h4-5H2,1-3H3,(H-,7,8,9);3-6H,1-2H2;1-2H3
InChIKeyQEODMFSTDNDZLM-UHFFFAOYSA-N
MW333.32 g/mol
LogP-1.90
Rot. Bonds6

About propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate

propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 174901552) has the molecular formula C11H28NO8P and a molecular weight of 333.32 g/mol. Its IUPAC name is propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Namepropane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID174901552
Molecular FormulaC11H28NO8P
Molecular Weight333.32 g/mol
Exact Mass333.16
IUPAC Namepropane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCC(C)=O.C[N+](C)(C)CCOP(=O)([O-])O.OCC(O)CO
InChIInChI=1S/C5H14NO4P.C3H8O3.C3H6O/c1-6(2,3)4-5-10-11(7,8)9;4-1-3(6)2-5;1-3(2)4/h4-5H2,1-3H3,(H-,7,8,9);3-6H,1-2H2;1-2H3
InChIKeyQEODMFSTDNDZLM-UHFFFAOYSA-N
XLogP-1.90
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
CID 87760482
3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 67223446
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589478
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
potassium 2,3-dihydroxypropyl hydrogen phosphate
CID 23691990
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
disodium;2-(trimethylazaniumyl)ethyl phosphate;chloride
CID 171699407
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 174901552) is propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CC(C)=O.C[N+](C)(C)CCOP(=O)([O-])O.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is QEODMFSTDNDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO4P.C3H8O3.C3H6O/c1-6(2,3)4-5-10-11(7,8)9;4-1-3(6)2-5;1-3(2)4/h4-5H2,1-3H3,(H-,7,8,9);3-6H,1-2H2;1-2H3.
What are the key properties of propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 333.32 g/mol, XLogP of -1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 174901552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).