acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one

C43H84N2O3 — CID 173436266

IUPACacetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC1=NCCN1CCC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80N2O.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-42-37-39-43(41)38-36-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-39H2,1-2H3;1H3,(H,3,4)
InChIKeyKQUFKTFASKNXOU-UHFFFAOYSA-N
MW677.16 g/mol
LogP13.66
Rot. Bonds36

About acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one

acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one (PubChem CID 173436266) has the molecular formula C43H84N2O3 and a molecular weight of 677.16 g/mol. Its IUPAC name is acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one.

Molecular Properties

Compound Nameacetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one
PubChem CID173436266
Molecular FormulaC43H84N2O3
Molecular Weight677.16 g/mol
Exact Mass676.65
IUPAC Nameacetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCC1=NCCN1CCC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80N2O.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-42-37-39-43(41)38-36-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-39H2,1-2H3;1H3,(H,3,4)
InChIKeyKQUFKTFASKNXOU-UHFFFAOYSA-N
XLogP13.66
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 513.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one with MolForge

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Related Compounds

1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)acetic acid
CID 57142783
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980
2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
CID 90309566
CID 90309566
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one?
The IUPAC name of acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one (CID 173436266) is acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one.
What is the SMILES notation for acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one?
The canonical SMILES for acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one is CC(=O)O.CCCCCCCCCCCCCCCCCCC1=NCCN1CCC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one?
The InChIKey is KQUFKTFASKNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-42-37-39-43(41)38-36-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-39H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one?
acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one has a molecular weight of 677.16 g/mol, XLogP of 13.66, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2-octadecyl-4,5-dihydroimidazol-1-yl)icosan-3-one is sourced from PubChem (CID 173436266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).