[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

C13H32N2O10P2 — CID 22755389

IUPAC[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESCCN(CC)OC(N(CC)CC)C(CO)(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H32N2O10P2/c1-5-14(6-2)12(24-15(7-3)8-4)13(9-16,10-17)11-23-27(21,22)25-26(18,19)20/h12,16-17H,5-11H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyWQCDWAUFRYKCCR-UHFFFAOYSA-N
MW438.35 g/mol
LogP0.12
Rot. Bonds15

About [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate

[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (PubChem CID 22755389) has the molecular formula C13H32N2O10P2 and a molecular weight of 438.35 g/mol. Its IUPAC name is [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
PubChem CID22755389
Molecular FormulaC13H32N2O10P2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Name[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate
SMILESCCN(CC)OC(N(CC)CC)C(CO)(CO)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H32N2O10P2/c1-5-14(6-2)12(24-15(7-3)8-4)13(9-16,10-17)11-23-27(21,22)25-26(18,19)20/h12,16-17H,5-11H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyWQCDWAUFRYKCCR-UHFFFAOYSA-N
XLogP0.12
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The IUPAC name of [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate (CID 22755389) is [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate.
What is the SMILES notation for [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The canonical SMILES for [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is CCN(CC)OC(N(CC)CC)C(CO)(CO)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
The InChIKey is WQCDWAUFRYKCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N2O10P2/c1-5-14(6-2)12(24-15(7-3)8-4)13(9-16,10-17)11-23-27(21,22)25-26(18,19)20/h12,16-17H,5-11H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate?
[3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate has a molecular weight of 438.35 g/mol, XLogP of 0.12, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-3-(diethylaminooxy)-2,2-bis(hydroxymethyl)propyl] phosphono hydrogen phosphate is sourced from PubChem (CID 22755389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).