2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride

C6H17ClNO6P — CID 88693647

IUPAC2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride
SMILESCCN(CC)C(C(=O)O)P(=O)(O)O.Cl.O
InChIInChI=1S/C6H14NO5P.ClH.H2O/c1-3-7(4-2)5(6(8)9)13(10,11)12;;/h5H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12);1H;1H2
InChIKeyHAJHESIXMRZLJD-UHFFFAOYSA-N
MW265.63 g/mol
LogP-0.49
Rot. Bonds5

About 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride

2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride (PubChem CID 88693647) has the molecular formula C6H17ClNO6P and a molecular weight of 265.63 g/mol. Its IUPAC name is 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride
PubChem CID88693647
Molecular FormulaC6H17ClNO6P
Molecular Weight265.63 g/mol
Exact Mass265.05
IUPAC Name2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride
SMILESCCN(CC)C(C(=O)O)P(=O)(O)O.Cl.O
InChIInChI=1S/C6H14NO5P.ClH.H2O/c1-3-7(4-2)5(6(8)9)13(10,11)12;;/h5H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12);1H;1H2
InChIKeyHAJHESIXMRZLJD-UHFFFAOYSA-N
XLogP-0.49
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.63
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride?
The IUPAC name of 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride (CID 88693647) is 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride?
The canonical SMILES for 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride is CCN(CC)C(C(=O)O)P(=O)(O)O.Cl.O.
What is the InChIKey of 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride?
The InChIKey is HAJHESIXMRZLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO5P.ClH.H2O/c1-3-7(4-2)5(6(8)9)13(10,11)12;;/h5H,3-4H2,1-2H3,(H,8,9)(H2,10,11,12);1H;1H2.
What are the key properties of 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride?
2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride has a molecular weight of 265.63 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-phosphonoacetic acid;hydrate;hydrochloride is sourced from PubChem (CID 88693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).