[pentyl(phosphonomethyl)amino]methylphosphonic acid

C7H19NO6P2 — CID 66489107

IUPAC[pentyl(phosphonomethyl)amino]methylphosphonic acid
SMILESCCCCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-2-3-4-5-8(6-15(9,10)11)7-16(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyOJMJRKCRLZJZOG-UHFFFAOYSA-N
MW275.18 g/mol
LogP0.75
Rot. Bonds8

About [pentyl(phosphonomethyl)amino]methylphosphonic acid

[pentyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 66489107) has the molecular formula C7H19NO6P2 and a molecular weight of 275.18 g/mol. Its IUPAC name is [pentyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[pentyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID66489107
Molecular FormulaC7H19NO6P2
Molecular Weight275.18 g/mol
Exact Mass275.07
IUPAC Name[pentyl(phosphonomethyl)amino]methylphosphonic acid
SMILESCCCCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-2-3-4-5-8(6-15(9,10)11)7-16(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyOJMJRKCRLZJZOG-UHFFFAOYSA-N
XLogP0.75
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [pentyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [pentyl(phosphonomethyl)amino]methylphosphonic acid (CID 66489107) is [pentyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [pentyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [pentyl(phosphonomethyl)amino]methylphosphonic acid is CCCCCN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [pentyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is OJMJRKCRLZJZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO6P2/c1-2-3-4-5-8(6-15(9,10)11)7-16(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [pentyl(phosphonomethyl)amino]methylphosphonic acid?
[pentyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 275.18 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [pentyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 66489107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).