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

C37H73N3O — CID 18539853

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C37H73N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(41)40-34(3)33-35(37-38-31-32-39-37)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-33H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyAJYWTGQLCDUVCZ-UHFFFAOYSA-N
MW576.01 g/mol
LogP11.07
Rot. Bonds31

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

N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide (PubChem CID 18539853) 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)octadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide
PubChem CID18539853
Molecular FormulaC37H73N3O
Molecular Weight576.01 g/mol
Exact Mass575.58
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C37H73N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(41)40-34(3)33-35(37-38-31-32-39-37)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-33H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyAJYWTGQLCDUVCZ-UHFFFAOYSA-N
XLogP11.07
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
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)octadecan-2-yl]hexadecanamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide (CID 18539853) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(C)CC(CCCCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide?
The InChIKey is AJYWTGQLCDUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(41)40-34(3)33-35(37-38-31-32-39-37)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35H,4-33H2,1-3H3,(H,38,39)(H,40,41).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)octadecan-2-yl]hexadecanamide has a molecular weight of 576.01 g/mol, XLogP of 11.07, 31 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)octadecan-2-yl]hexadecanamide is sourced from PubChem (CID 18539853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).