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

C40H79N3O — CID 67907383

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C40H79N3O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43)
InChIKeyIVWPXWVTLOHDPX-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.24
Rot. Bonds35

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

N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide (PubChem CID 67907383) has the molecular formula C40H79N3O and a molecular weight of 618.09 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide
PubChem CID67907383
Molecular FormulaC40H79N3O
Molecular Weight618.09 g/mol
Exact Mass617.62
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1
InChIInChI=1S/C40H79N3O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43)
InChIKeyIVWPXWVTLOHDPX-UHFFFAOYSA-N
XLogP12.24
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.24
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)nonadecyl]octadecanamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide (CID 67907383) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCCC(CCCCCCCCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide?
The InChIKey is IVWPXWVTLOHDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-39(44)41-35-31-33-38(40-42-36-37-43-40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,44)(H,42,43).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)nonadecyl]octadecanamide has a molecular weight of 618.09 g/mol, XLogP of 12.24, 35 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)nonadecyl]octadecanamide is sourced from PubChem (CID 67907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).