dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium

C7H20NO5P — CID 87076875

IUPACdimethyl phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCOP(=O)([O-])OC.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C2H7O4P/c1-6(2,3)4-5-7;1-5-7(3,4)6-2/h7H,4-5H2,1-3H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyMCZQEJXSCZNROZ-UHFFFAOYSA-M
MW229.21 g/mol
LogP-0.57
Rot. Bonds4

About dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium

dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87076875) has the molecular formula C7H20NO5P and a molecular weight of 229.21 g/mol. Its IUPAC name is dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namedimethyl phosphate;2-hydroxyethyl(trimethyl)azanium
PubChem CID87076875
Molecular FormulaC7H20NO5P
Molecular Weight229.21 g/mol
Exact Mass229.11
IUPAC Namedimethyl phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCOP(=O)([O-])OC.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C2H7O4P/c1-6(2,3)4-5-7;1-5-7(3,4)6-2/h7H,4-5H2,1-3H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyMCZQEJXSCZNROZ-UHFFFAOYSA-M
XLogP-0.57
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium (CID 87076875) is dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium is COP(=O)([O-])OC.C[N+](C)(C)CCO.
What is the InChIKey of dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is MCZQEJXSCZNROZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C2H7O4P/c1-6(2,3)4-5-7;1-5-7(3,4)6-2/h7H,4-5H2,1-3H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium?
dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 229.21 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87076875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).