18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid

C38H72N2O4 — CID 67767247

IUPAC18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-35H2,(H,41,42)(H,43,44)
InChIKeyQJYNPSGQMCMMJL-UHFFFAOYSA-N
MW621.00 g/mol
LogP11.35
Rot. Bonds35

About 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid

18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid (PubChem CID 67767247) has the molecular formula C38H72N2O4 and a molecular weight of 621.00 g/mol. Its IUPAC name is 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid.

Molecular Properties

Compound Name18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid
PubChem CID67767247
Molecular FormulaC38H72N2O4
Molecular Weight621.00 g/mol
Exact Mass620.55
IUPAC Name18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-35H2,(H,41,42)(H,43,44)
InChIKeyQJYNPSGQMCMMJL-UHFFFAOYSA-N
XLogP11.35
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.35
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

18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid
CID 67767246
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 3023578
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813
(Z)-N-[2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide;hydrochloride
CID 173219048
2-[2-[(E)-non-7-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327482

Frequently Asked Questions

What is the IUPAC name of 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid?
The IUPAC name of 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid (CID 67767247) is 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid.
What is the SMILES notation for 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid?
The canonical SMILES for 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCN1CCN=C1CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid?
The InChIKey is QJYNPSGQMCMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O4/c41-37(42)31-27-23-19-15-11-7-2-1-5-9-13-17-21-25-29-34-40-35-33-39-36(40)30-26-22-18-14-10-6-3-4-8-12-16-20-24-28-32-38(43)44/h1-35H2,(H,41,42)(H,43,44).
What are the key properties of 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid?
18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid has a molecular weight of 621.00 g/mol, XLogP of 11.35, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(16-carboxyhexadecyl)-4,5-dihydroimidazol-1-yl]octadecanoic acid is sourced from PubChem (CID 67767247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).