3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid

C22H47N2O3P — CID 58302424

IUPAC3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid
SMILESCCCCCCCCCCCCCCCCN1CCN(CCCP(=O)(O)O)C1
InChIInChI=1S/C22H47N2O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(22-23)18-16-21-28(25,26)27/h2-22H2,1H3,(H2,25,26,27)
InChIKeyFXBCUDZDQDATMI-UHFFFAOYSA-N
MW418.60 g/mol
LogP5.61
Rot. Bonds19

About 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid

3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid (PubChem CID 58302424) has the molecular formula C22H47N2O3P and a molecular weight of 418.60 g/mol. Its IUPAC name is 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid.

Molecular Properties

Compound Name3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid
PubChem CID58302424
Molecular FormulaC22H47N2O3P
Molecular Weight418.60 g/mol
Exact Mass418.33
IUPAC Name3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid
SMILESCCCCCCCCCCCCCCCCN1CCN(CCCP(=O)(O)O)C1
InChIInChI=1S/C22H47N2O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(22-23)18-16-21-28(25,26)27/h2-22H2,1H3,(H2,25,26,27)
InChIKeyFXBCUDZDQDATMI-UHFFFAOYSA-N
XLogP5.61
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
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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Related Compounds

hexylphosphonic acid;octylphosphonic acid
CID 155346901
CID 86733794
CID 86733794
1-octylaziridine
CID 544653
1,3,5-tri(hexacosyl)-1,3,5-triazinane
CID 175381685
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
potassium;hexadecylphosphonic acid;hydride
CID 175356287
2-(3-hexadecyl-2H-imidazol-1-yl)ethylphosphonic acid chloride
CID 162290659
azane;pentylphosphonic acid
CID 173073704
1-methyl-3-octadecylimidazolidine;hydrobromide
CID 173194742
butylphosphonic acid;neodymium
CID 134499527
(4-nonylpiperazin-1-yl)methanol
CID 574800
4-octylpiperazine-1-carboxylic acid
CID 22047855

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid?
The IUPAC name of 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid (CID 58302424) is 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid.
What is the SMILES notation for 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid?
The canonical SMILES for 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid is CCCCCCCCCCCCCCCCN1CCN(CCCP(=O)(O)O)C1.
What is the InChIKey of 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid?
The InChIKey is FXBCUDZDQDATMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N2O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-19-20-24(22-23)18-16-21-28(25,26)27/h2-22H2,1H3,(H2,25,26,27).
What are the key properties of 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid?
3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid has a molecular weight of 418.60 g/mol, XLogP of 5.61, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexadecylimidazolidin-1-yl)propylphosphonic acid is sourced from PubChem (CID 58302424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).