[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid

C4H14N2O6P2 — CID 13159889

IUPAC[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESNCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C4H14N2O6P2/c5-1-2-6(3-13(7,8)9)4-14(10,11)12/h1-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyVSXIIEXFDSODRN-UHFFFAOYSA-N
MW248.11 g/mol
LogP-1.48
Rot. Bonds6

About [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid

[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 13159889) has the molecular formula C4H14N2O6P2 and a molecular weight of 248.11 g/mol. Its IUPAC name is [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID13159889
Molecular FormulaC4H14N2O6P2
Molecular Weight248.11 g/mol
Exact Mass248.03
IUPAC Name[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESNCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C4H14N2O6P2/c5-1-2-6(3-13(7,8)9)4-14(10,11)12/h1-5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyVSXIIEXFDSODRN-UHFFFAOYSA-N
XLogP-1.48
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 5-1.48
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-aminoethyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid (CID 13159889) is [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid is NCCN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is VSXIIEXFDSODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14N2O6P2/c5-1-2-6(3-13(7,8)9)4-14(10,11)12/h1-5H2,(H2,7,8,9)(H2,10,11,12).
What are the key properties of [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid?
[2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 248.11 g/mol, XLogP of -1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-aminoethyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 13159889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).