3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide

C41H81N3O — CID 88648119

IUPAC3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide
SMILESCCCCCCCCCCCCCCCCC(C(N)=O)C(CCC(C)CCCCCCCCCCCCCCC)N1C=NCC1
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(41(42)45)40(44-36-35-43-37-44)34-33-38(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-40H,4-36H2,1-3H3,(H2,42,45)
InChIKeyZPXRTVGWJRRLNS-UHFFFAOYSA-N
MW632.12 g/mol
LogP12.57
Rot. Bonds35

About 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide

3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide (PubChem CID 88648119) has the molecular formula C41H81N3O and a molecular weight of 632.12 g/mol. Its IUPAC name is 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide.

Molecular Properties

Compound Name3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide
PubChem CID88648119
Molecular FormulaC41H81N3O
Molecular Weight632.12 g/mol
Exact Mass631.64
IUPAC Name3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide
SMILESCCCCCCCCCCCCCCCCC(C(N)=O)C(CCC(C)CCCCCCCCCCCCCCC)N1C=NCC1
InChIInChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(41(42)45)40(44-36-35-43-37-44)34-33-38(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-40H,4-36H2,1-3H3,(H2,42,45)
InChIKeyZPXRTVGWJRRLNS-UHFFFAOYSA-N
XLogP12.57
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydroimidazol-1-yl)nonan-1-ol
CID 174900137
1-(4,5-dihydroimidazol-1-yl)nonadecan-1-ol
CID 57204526
3-methyl-2-tetradecylhenicosanamide
CID 175222412
2-(1-aminoethyl)hexadecanamide
CID 18355676
1-(4,5-dihydroimidazol-1-yl)pentan-1-amine
CID 70539508
1-tricos-8-en-7-yl-4,5-dihydroimidazole
CID 69115156
11,14-dimethylhexacosane
CID 86148083
2-[(1S)-1-aminopropyl]decanamide
CID 89316918
5-methylhexadecan-2-yl 2-methylpropanoate
CID 91350775
2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
CID 170169246
3-(4,5-dihydroimidazol-1-yl)-N-ethyl-N-heptadecylicosan-1-amine
CID 70611322
1-[4,5-dihydroimidazol-1-yl(octadecan-2-yl)amino]ethanol
CID 57138001

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide?
The IUPAC name of 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide (CID 88648119) is 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide.
What is the SMILES notation for 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide?
The canonical SMILES for 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide is CCCCCCCCCCCCCCCCC(C(N)=O)C(CCC(C)CCCCCCCCCCCCCCC)N1C=NCC1.
What is the InChIKey of 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide?
The InChIKey is ZPXRTVGWJRRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(41(42)45)40(44-36-35-43-37-44)34-33-38(3)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-40H,4-36H2,1-3H3,(H2,42,45).
What are the key properties of 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide?
3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide has a molecular weight of 632.12 g/mol, XLogP of 12.57, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroimidazol-1-yl)-2-hexadecyl-6-methylhenicosanamide is sourced from PubChem (CID 88648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).