N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide

C54H109NO4 — CID 138226056

IUPACN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-52(57)51(50-56)55-54(59)53(58)49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,56-58H,3-50H2,1-2H3,(H,55,59)
InChIKeyOEJAIQCAEQDWAR-UHFFFAOYSA-N
MW836.47 g/mol
LogP16.56
Rot. Bonds51

About N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide

N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide (PubChem CID 138226056) has the molecular formula C54H109NO4 and a molecular weight of 836.47 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide
PubChem CID138226056
Molecular FormulaC54H109NO4
Molecular Weight836.47 g/mol
Exact Mass835.84
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-52(57)51(50-56)55-54(59)53(58)49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,56-58H,3-50H2,1-2H3,(H,55,59)
InChIKeyOEJAIQCAEQDWAR-UHFFFAOYSA-N
XLogP16.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.47
LogP ≤ 516.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
CID 138246713
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
CID 138179664

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide (CID 138226056) is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide?
The InChIKey is OEJAIQCAEQDWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-52(57)51(50-56)55-54(59)53(58)49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,56-58H,3-50H2,1-2H3,(H,55,59).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide?
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide has a molecular weight of 836.47 g/mol, XLogP of 16.56, 51 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyhexacosanamide is sourced from PubChem (CID 138226056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).