[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid

C4H13NO7P2 — CID 10955930

IUPAC[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCN(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c1-5(2)3-4(6,13(7,8)9)14(10,11)12/h6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyGORSDNHDGUIHMK-UHFFFAOYSA-N
MW249.10 g/mol
LogP-1.45
Rot. Bonds4

About [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 10955930) has the molecular formula C4H13NO7P2 and a molecular weight of 249.10 g/mol. Its IUPAC name is [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID10955930
Molecular FormulaC4H13NO7P2
Molecular Weight249.10 g/mol
Exact Mass249.02
IUPAC Name[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCN(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c1-5(2)3-4(6,13(7,8)9)14(10,11)12/h6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12)
InChIKeyGORSDNHDGUIHMK-UHFFFAOYSA-N
XLogP-1.45
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 10955930) is [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid is CN(C)CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is GORSDNHDGUIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO7P2/c1-5(2)3-4(6,13(7,8)9)14(10,11)12/h6H,3H2,1-2H3,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 249.10 g/mol, XLogP of -1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 10955930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).