N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide

C40H79N3O — CID 67907386

IUPACN-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)N1CCN=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-37-43(39)38(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,44)
InChIKeyJGTQAVMMXXHWQV-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.69
Rot. Bonds34

About N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide

N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide (PubChem CID 67907386) has the molecular formula C40H79N3O and a molecular weight of 618.09 g/mol. Its IUPAC name is N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
PubChem CID67907386
Molecular FormulaC40H79N3O
Molecular Weight618.09 g/mol
Exact Mass617.62
IUPAC NameN-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(C)N1CCN=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-37-43(39)38(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,44)
InChIKeyJGTQAVMMXXHWQV-UHFFFAOYSA-N
XLogP12.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.69
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

N-[1-(2-dodecyl-4,5-dihydroimidazol-1-yl)propyl]dodecanamide;hydrochloride
CID 173188481
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896
1-(2-hexadecyl-4,5-dihydroimidazol-1-yl)ethanol;dihydrofluoride
CID 57453852
2-nonyl-1-propan-2-yl-4,5-dihydroimidazole
CID 19844003
2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanedioic acid
CID 154332783
3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid
CID 122613373
1-(2-decyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 57179033
1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328122
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328078
3-(2-decyl-4,5-dihydroimidazol-1-yl)hexanoic acid
CID 122611617
1-(2-decyl-4,5-dihydroimidazol-1-yl)propan-1-ol
CID 70256872
N-[2-(2-pentadecyl-4,5-dihydroimidazol-1-yl)ethyl]hexadecanamide
CID 3017980

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide?
The IUPAC name of N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide (CID 67907386) is N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide.
What is the SMILES notation for N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide?
The canonical SMILES for N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(C)N1CCN=C1CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide?
The InChIKey is JGTQAVMMXXHWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-41-36-37-43(39)38(3)42-40(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,42,44).
What are the key properties of N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide?
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide has a molecular weight of 618.09 g/mol, XLogP of 12.69, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide is sourced from PubChem (CID 67907386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).