[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid

C7H19NO6P2 — CID 5276562

IUPAC[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyOFGDSVGBNRBVJT-UHFFFAOYSA-N
MW275.18 g/mol
LogP0.75
Rot. Bonds7

About [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid

[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 5276562) has the molecular formula C7H19NO6P2 and a molecular weight of 275.18 g/mol. Its IUPAC name is [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid
PubChem CID5276562
Molecular FormulaC7H19NO6P2
Molecular Weight275.18 g/mol
Exact Mass275.07
IUPAC Name[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyOFGDSVGBNRBVJT-UHFFFAOYSA-N
XLogP0.75
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid (CID 5276562) is [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid is CCCCN(CC)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is OFGDSVGBNRBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
[[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 275.18 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[butyl(ethyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5276562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).