3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid

C26H50N2O2 — CID 122613373

IUPAC3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1=NCCN1C(CC)CC(=O)O
InChIInChI=1S/C26H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-21-22-28(25)24(4-2)23-26(29)30/h24H,3-23H2,1-2H3,(H,29,30)
InChIKeyZFELUBRJKGOLTA-UHFFFAOYSA-N
MW422.70 g/mol
LogP7.61
Rot. Bonds21

About 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid

3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid (PubChem CID 122613373) has the molecular formula C26H50N2O2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid
PubChem CID122613373
Molecular FormulaC26H50N2O2
Molecular Weight422.70 g/mol
Exact Mass422.39
IUPAC Name3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1=NCCN1C(CC)CC(=O)O
InChIInChI=1S/C26H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-21-22-28(25)24(4-2)23-26(29)30/h24H,3-23H2,1-2H3,(H,29,30)
InChIKeyZFELUBRJKGOLTA-UHFFFAOYSA-N
XLogP7.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-decyl-4,5-dihydroimidazol-1-yl)hexanoic acid
CID 122611617
2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanedioic acid
CID 154332783
1-(2-decyl-4,5-dihydroimidazol-1-yl)propan-1-ol
CID 70256872
2-nonyl-1-propan-2-yl-4,5-dihydroimidazole
CID 19844003
N-[1-(2-dodecyl-4,5-dihydroimidazol-1-yl)propyl]dodecanamide;hydrochloride
CID 173188481
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
1-(2-decyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 57179033
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328078
1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328122
1-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67317165
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896

Frequently Asked Questions

What is the IUPAC name of 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid?
The IUPAC name of 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid (CID 122613373) is 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid?
The canonical SMILES for 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid is CCCCCCCCCCCCCCCCCCC1=NCCN1C(CC)CC(=O)O.
What is the InChIKey of 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid?
The InChIKey is ZFELUBRJKGOLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-21-22-28(25)24(4-2)23-26(29)30/h24H,3-23H2,1-2H3,(H,29,30).
What are the key properties of 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid?
3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid has a molecular weight of 422.70 g/mol, XLogP of 7.61, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 122613373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).