[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid

C6H16N2O6P2 — CID 5161546

IUPAC[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C6H16N2O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyFAXRDTPTCXSAGH-UHFFFAOYSA-N
MW274.15 g/mol
LogP-1.13
Rot. Bonds4

About [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid

[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid (PubChem CID 5161546) has the molecular formula C6H16N2O6P2 and a molecular weight of 274.15 g/mol. Its IUPAC name is [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
PubChem CID5161546
Molecular FormulaC6H16N2O6P2
Molecular Weight274.15 g/mol
Exact Mass274.05
IUPAC Name[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(CP(=O)(O)O)CC1
InChIInChI=1S/C6H16N2O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyFAXRDTPTCXSAGH-UHFFFAOYSA-N
XLogP-1.13
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
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 [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The IUPAC name of [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid (CID 5161546) is [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid.
What is the SMILES notation for [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The canonical SMILES for [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid is O=P(O)(O)CN1CCN(CP(=O)(O)O)CC1.
What is the InChIKey of [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
The InChIKey is FAXRDTPTCXSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid?
[4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid has a molecular weight of 274.15 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid is sourced from PubChem (CID 5161546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).