17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid

C48H92N2O4 — CID 67767205

IUPAC17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
SMILESCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H92N2O4/c1-2-3-4-5-6-28-33-38-45-54-48(53)41-36-31-26-22-18-14-8-7-11-15-19-23-27-32-37-43-50-44-42-49-46(50)39-34-29-24-20-16-12-9-10-13-17-21-25-30-35-40-47(51)52/h2-45H2,1H3,(H,51,52)
InChIKeyFTSPIERNYYHPLC-UHFFFAOYSA-N
MW761.27 g/mol
LogP14.95
Rot. Bonds44

About 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid

17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid (PubChem CID 67767205) has the molecular formula C48H92N2O4 and a molecular weight of 761.27 g/mol. Its IUPAC name is 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid.

Molecular Properties

Compound Name17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
PubChem CID67767205
Molecular FormulaC48H92N2O4
Molecular Weight761.27 g/mol
Exact Mass760.71
IUPAC Name17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
SMILESCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H92N2O4/c1-2-3-4-5-6-28-33-38-45-54-48(53)41-36-31-26-22-18-14-8-7-11-15-19-23-27-32-37-43-50-44-42-49-46(50)39-34-29-24-20-16-12-9-10-13-17-21-25-30-35-40-47(51)52/h2-45H2,1H3,(H,51,52)
InChIKeyFTSPIERNYYHPLC-UHFFFAOYSA-N
XLogP14.95
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.27
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684

Frequently Asked Questions

What is the IUPAC name of 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid?
The IUPAC name of 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid (CID 67767205) is 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid.
What is the SMILES notation for 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid?
The canonical SMILES for 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid is CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid?
The InChIKey is FTSPIERNYYHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N2O4/c1-2-3-4-5-6-28-33-38-45-54-48(53)41-36-31-26-22-18-14-8-7-11-15-19-23-27-32-37-43-50-44-42-49-46(50)39-34-29-24-20-16-12-9-10-13-17-21-25-30-35-40-47(51)52/h2-45H2,1H3,(H,51,52).
What are the key properties of 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid?
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid has a molecular weight of 761.27 g/mol, XLogP of 14.95, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid is sourced from PubChem (CID 67767205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).