N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide

C37H73N3O — CID 54562287

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C37H73N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-36(41)38-32-28-30-35(37-39-33-34-40-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,41)(H,39,40)
InChIKeyZRKGFYFYDQNQEZ-UHFFFAOYSA-N
MW576.01 g/mol
LogP11.07
Rot. Bonds32

About N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide

N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide (PubChem CID 54562287) has the molecular formula C37H73N3O and a molecular weight of 576.01 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide
PubChem CID54562287
Molecular FormulaC37H73N3O
Molecular Weight576.01 g/mol
Exact Mass575.58
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C37H73N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-36(41)38-32-28-30-35(37-39-33-34-40-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,41)(H,39,40)
InChIKeyZRKGFYFYDQNQEZ-UHFFFAOYSA-N
XLogP11.07
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide (CID 54562287) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide?
The InChIKey is ZRKGFYFYDQNQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-36(41)38-32-28-30-35(37-39-33-34-40-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,41)(H,39,40).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide has a molecular weight of 576.01 g/mol, XLogP of 11.07, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecyl]hexadecanamide is sourced from PubChem (CID 54562287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).