3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid

C25H48N2O3 — CID 57184501

IUPAC3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)C(O)CN1C=NCC1
InChIInChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(20-25(29)30)24(28)21-27-19-18-26-22-27/h22-24,28H,2-21H2,1H3,(H,29,30)
InChIKeySQIRXVJASQTOBO-UHFFFAOYSA-N
MW424.67 g/mol
LogP6.04
Rot. Bonds21

About 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid

3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid (PubChem CID 57184501) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid.

Molecular Properties

Compound Name3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid
PubChem CID57184501
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CC(=O)O)C(O)CN1C=NCC1
InChIInChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(20-25(29)30)24(28)21-27-19-18-26-22-27/h22-24,28H,2-21H2,1H3,(H,29,30)
InChIKeySQIRXVJASQTOBO-UHFFFAOYSA-N
XLogP6.04
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutyloctadecanoic acid
CID 91161686
3-(1-hydroxynonyl)undecanedioic acid
CID 20572461
azane;1-tetradecyl-4,5-dihydroimidazole
CID 174807620
sodium 1-dodecyl-4,5-dihydroimidazole
CID 172834119
azane;1-hexadecyl-4,5-dihydroimidazole
CID 174750649
ethane-1,2-diol;1-octadecyl-4,5-dihydroimidazole
CID 174904946
1-(4,5-dihydroimidazol-1-yl)nonadecan-1-ol
CID 57204526
(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
3,4-dihydroxypentadecanoic acid
CID 22348655
3-(4,5-dihydroimidazol-1-yl)nonadecan-2-ol
CID 70378398
2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
CID 170169246

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid?
The IUPAC name of 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid (CID 57184501) is 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid.
What is the SMILES notation for 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid?
The canonical SMILES for 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid is CCCCCCCCCCCCCCCCCC(CC(=O)O)C(O)CN1C=NCC1.
What is the InChIKey of 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid?
The InChIKey is SQIRXVJASQTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(20-25(29)30)24(28)21-27-19-18-26-22-27/h22-24,28H,2-21H2,1H3,(H,29,30).
What are the key properties of 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid?
3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid has a molecular weight of 424.67 g/mol, XLogP of 6.04, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid is sourced from PubChem (CID 57184501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).