3-(3-decylimidazol-3-ium-1-yl)propylboronic acid

C16H32BN2O2+ — CID 102256088

IUPAC3-(3-decylimidazol-3-ium-1-yl)propylboronic acid
SMILESCCCCCCCCCC[n+]1ccn(CCCB(O)O)c1
InChIInChI=1S/C16H32BN2O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-19(16-18)13-10-11-17(20)21/h14-16,20-21H,2-13H2,1H3/q+1
InChIKeyWPKYBYKZPBOIOT-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.78
Rot. Bonds13

About 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid

3-(3-decylimidazol-3-ium-1-yl)propylboronic acid (PubChem CID 102256088) has the molecular formula C16H32BN2O2+ and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid.

Molecular Properties

Compound Name3-(3-decylimidazol-3-ium-1-yl)propylboronic acid
PubChem CID102256088
Molecular FormulaC16H32BN2O2+
Molecular Weight295.26 g/mol
Exact Mass295.26
IUPAC Name3-(3-decylimidazol-3-ium-1-yl)propylboronic acid
SMILESCCCCCCCCCC[n+]1ccn(CCCB(O)O)c1
InChIInChI=1S/C16H32BN2O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-19(16-18)13-10-11-17(20)21/h14-16,20-21H,2-13H2,1H3/q+1
InChIKeyWPKYBYKZPBOIOT-UHFFFAOYSA-N
XLogP2.78
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
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-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816

Frequently Asked Questions

What is the IUPAC name of 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid?
The IUPAC name of 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid (CID 102256088) is 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid.
What is the SMILES notation for 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid?
The canonical SMILES for 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid is CCCCCCCCCC[n+]1ccn(CCCB(O)O)c1.
What is the InChIKey of 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid?
The InChIKey is WPKYBYKZPBOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32BN2O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-19(16-18)13-10-11-17(20)21/h14-16,20-21H,2-13H2,1H3/q+1.
What are the key properties of 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid?
3-(3-decylimidazol-3-ium-1-yl)propylboronic acid has a molecular weight of 295.26 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-decylimidazol-3-ium-1-yl)propylboronic acid is sourced from PubChem (CID 102256088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).