[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid

C7H19NO7P2 — CID 4181343

IUPAC[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO7P2/c1-3-8(4-2)6-5-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeySJGAOTDCRVFQOS-UHFFFAOYSA-N
MW291.18 g/mol
LogP-0.28
Rot. Bonds7

About [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 4181343) has the molecular formula C7H19NO7P2 and a molecular weight of 291.18 g/mol. Its IUPAC name is [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID4181343
Molecular FormulaC7H19NO7P2
Molecular Weight291.18 g/mol
Exact Mass291.06
IUPAC Name[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO7P2/c1-3-8(4-2)6-5-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeySJGAOTDCRVFQOS-UHFFFAOYSA-N
XLogP-0.28
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 5-0.28
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 [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 4181343) is [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid is CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is SJGAOTDCRVFQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO7P2/c1-3-8(4-2)6-5-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 291.18 g/mol, XLogP of -0.28, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 4181343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).