N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide

C42H79N3O — CID 56633350

IUPACN-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)C(C)C(CCCCCCC=CCCCCCCCC)C1=NCCN1
InChIInChI=1S/C42H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)45-39(4)38(3)40(42-43-36-37-44-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,38-40H,5-18,23-37H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyQEXYKANLADPAFX-UHFFFAOYSA-N
MW642.11 g/mol
LogP12.43
Rot. Bonds33

About N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide

N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide (PubChem CID 56633350) has the molecular formula C42H79N3O and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide
PubChem CID56633350
Molecular FormulaC42H79N3O
Molecular Weight642.11 g/mol
Exact Mass641.62
IUPAC NameN-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)C(C)C(CCCCCCC=CCCCCCCCC)C1=NCCN1
InChIInChI=1S/C42H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)45-39(4)38(3)40(42-43-36-37-44-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,38-40H,5-18,23-37H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyQEXYKANLADPAFX-UHFFFAOYSA-N
XLogP12.43
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide with MolForge

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Related Compounds

3-(4,5-dihydro-1H-imidazol-2-yl)tridecan-2-ol
CID 67821023
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
N-(4-hydroxyhenicos-14-en-3-yl)tetradecanamide
CID 76712413
(Z)-N-[(Z)-3-(4,5-dihydro-1H-imidazole-2-carbonyl)-3-methylnonadec-10-en-2-yl]octadec-9-enamide;methyl hydrogen sulfate
CID 175053997
2-[1-(4,5-dihydro-1H-imidazol-2-yl)tridec-2-enyl]-4,5-dihydro-1H-imidazole
CID 150338397
N-(4,5-dihydro-1H-imidazol-2-yl)octadecanamide
CID 18996483
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-[(E,2S,3S)-3-hydroxyoctadec-4-en-2-yl]octanamide
CID 71734148
N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
CID 164622589
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide (CID 56633350) is N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(C)C(C)C(CCCCCCC=CCCCCCCCC)C1=NCCN1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide?
The InChIKey is QEXYKANLADPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N3O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)45-39(4)38(3)40(42-43-36-37-44-42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,38-40H,5-18,23-37H2,1-4H3,(H,43,44)(H,45,46).
What are the key properties of N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide?
N-[4-(4,5-dihydro-1H-imidazol-2-yl)-3-methylicos-11-en-2-yl]octadec-9-enamide has a molecular weight of 642.11 g/mol, XLogP of 12.43, 33 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)-3-methylicos-11-en-2-yl]octadec-9-enamide is sourced from PubChem (CID 56633350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).