3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C11H22NO8P — CID 67223446

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCC1OC(=O)C(C)OC1=O.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C6H8O4.C5H14NO4P/c1-3-5(7)10-4(2)6(8)9-3;1-6(2,3)4-5-10-11(7,8)9/h3-4H,1-2H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyZLOOTDLSTMUOEG-UHFFFAOYSA-N
MW327.27 g/mol
LogP-0.97
Rot. Bonds4

About 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate

3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 67223446) has the molecular formula C11H22NO8P and a molecular weight of 327.27 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID67223446
Molecular FormulaC11H22NO8P
Molecular Weight327.27 g/mol
Exact Mass327.11
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCC1OC(=O)C(C)OC1=O.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C6H8O4.C5H14NO4P/c1-3-5(7)10-4(2)6(8)9-3;1-6(2,3)4-5-10-11(7,8)9/h3-4H,1-2H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyZLOOTDLSTMUOEG-UHFFFAOYSA-N
XLogP-0.97
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 67223446) is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CC1OC(=O)C(C)OC1=O.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is ZLOOTDLSTMUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C5H14NO4P/c1-3-5(7)10-4(2)6(8)9-3;1-6(2,3)4-5-10-11(7,8)9/h3-4H,1-2H3;4-5H2,1-3H3,(H-,7,8,9).
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 327.27 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 67223446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).