[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid

C16H32N2O3P+ — CID 88850153

IUPAC[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid
SMILESCCCCCC[n+]1ccn(C(CC)(CC)CCP(=O)(O)O)c1
InChIInChI=1S/C16H31N2O3P/c1-4-7-8-9-11-17-12-13-18(15-17)16(5-2,6-3)10-14-22(19,20)21/h12-13,15H,4-11,14H2,1-3H3,(H-,19,20,21)/p+1
InChIKeyJJGPKPXHIJRIKR-UHFFFAOYSA-O
MW331.42 g/mol
LogP3.44
Rot. Bonds11

About [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid

[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid (PubChem CID 88850153) has the molecular formula C16H32N2O3P+ and a molecular weight of 331.42 g/mol. Its IUPAC name is [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid
PubChem CID88850153
Molecular FormulaC16H32N2O3P+
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid
SMILESCCCCCC[n+]1ccn(C(CC)(CC)CCP(=O)(O)O)c1
InChIInChI=1S/C16H31N2O3P/c1-4-7-8-9-11-17-12-13-18(15-17)16(5-2,6-3)10-14-22(19,20)21/h12-13,15H,4-11,14H2,1-3H3,(H-,19,20,21)/p+1
InChIKeyJJGPKPXHIJRIKR-UHFFFAOYSA-O
XLogP3.44
TPSA66.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethyl-2-(3-hexylimidazol-3-ium-1-yl)butyl]phosphonic acid
CID 88850238
3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
CID 87318987
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid?
The IUPAC name of [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid (CID 88850153) is [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid.
What is the SMILES notation for [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid?
The canonical SMILES for [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid is CCCCCC[n+]1ccn(C(CC)(CC)CCP(=O)(O)O)c1.
What is the InChIKey of [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid?
The InChIKey is JJGPKPXHIJRIKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N2O3P/c1-4-7-8-9-11-17-12-13-18(15-17)16(5-2,6-3)10-14-22(19,20)21/h12-13,15H,4-11,14H2,1-3H3,(H-,19,20,21)/p+1.
What are the key properties of [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid?
[3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid has a molecular weight of 331.42 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-(3-hexylimidazol-3-ium-1-yl)pentyl]phosphonic acid is sourced from PubChem (CID 88850153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).