N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide

C40H79N3O — CID 67907385

IUPACN-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)(CCCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C40H79N3O/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(44)43-40(6-3,39-41-36-37-42-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyGAZVUCULAMCEIH-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.39
Rot. Bonds34

About N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide

N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide (PubChem CID 67907385) has the molecular formula C40H79N3O and a molecular weight of 618.09 g/mol. Its IUPAC name is N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide.

Molecular Properties

Compound NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide
PubChem CID67907385
Molecular FormulaC40H79N3O
Molecular Weight618.09 g/mol
Exact Mass617.62
IUPAC NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CC)(CCCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C40H79N3O/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(44)43-40(6-3,39-41-36-37-42-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyGAZVUCULAMCEIH-UHFFFAOYSA-N
XLogP12.39
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.39
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-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide?
The IUPAC name of N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide (CID 67907385) is N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide.
What is the SMILES notation for N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide?
The canonical SMILES for N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(CC)(CCCCCCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide?
The InChIKey is GAZVUCULAMCEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O/c1-4-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(44)43-40(6-3,39-41-36-37-42-39)35-33-31-29-27-25-23-20-18-16-14-12-10-8-5-2/h4-37H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide?
N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide has a molecular weight of 618.09 g/mol, XLogP of 12.39, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydro-1H-imidazol-2-yl)nonadecan-3-yl]octadecanamide is sourced from PubChem (CID 67907385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).