[(dihexylamino)-phosphonomethyl]phosphonic acid

C13H31NO6P2 — CID 15918590

IUPAC[(dihexylamino)-phosphonomethyl]phosphonic acid
SMILESCCCCCCN(CCCCCC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H31NO6P2/c1-3-5-7-9-11-14(12-10-8-6-4-2)13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyAVTACOLAPWUVIR-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.09
Rot. Bonds13

About [(dihexylamino)-phosphonomethyl]phosphonic acid

[(dihexylamino)-phosphonomethyl]phosphonic acid (PubChem CID 15918590) has the molecular formula C13H31NO6P2 and a molecular weight of 359.34 g/mol. Its IUPAC name is [(dihexylamino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(dihexylamino)-phosphonomethyl]phosphonic acid
PubChem CID15918590
Molecular FormulaC13H31NO6P2
Molecular Weight359.34 g/mol
Exact Mass359.16
IUPAC Name[(dihexylamino)-phosphonomethyl]phosphonic acid
SMILESCCCCCCN(CCCCCC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H31NO6P2/c1-3-5-7-9-11-14(12-10-8-6-4-2)13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20)
InChIKeyAVTACOLAPWUVIR-UHFFFAOYSA-N
XLogP3.09
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.09
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 [(dihexylamino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(dihexylamino)-phosphonomethyl]phosphonic acid (CID 15918590) is [(dihexylamino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(dihexylamino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(dihexylamino)-phosphonomethyl]phosphonic acid is CCCCCCN(CCCCCC)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(dihexylamino)-phosphonomethyl]phosphonic acid?
The InChIKey is AVTACOLAPWUVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31NO6P2/c1-3-5-7-9-11-14(12-10-8-6-4-2)13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [(dihexylamino)-phosphonomethyl]phosphonic acid?
[(dihexylamino)-phosphonomethyl]phosphonic acid has a molecular weight of 359.34 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(dihexylamino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 15918590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).