N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide

C41H83NO4 — CID 138190449

IUPACN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
SMILESCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46)
InChIKeyJXOWTUAKZVIFGD-UHFFFAOYSA-N
MW654.12 g/mol
LogP11.49
Rot. Bonds38

About N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide

N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide (PubChem CID 138190449) has the molecular formula C41H83NO4 and a molecular weight of 654.12 g/mol. Its IUPAC name is N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
PubChem CID138190449
Molecular FormulaC41H83NO4
Molecular Weight654.12 g/mol
Exact Mass653.63
IUPAC NameN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
SMILESCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46)
InChIKeyJXOWTUAKZVIFGD-UHFFFAOYSA-N
XLogP11.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 511.49
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-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
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxyicosanamide
CID 138147990

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide?
The IUPAC name of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide (CID 138190449) is N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide.
What is the SMILES notation for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide?
The canonical SMILES for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide is CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide?
The InChIKey is JXOWTUAKZVIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46).
What are the key properties of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide?
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide has a molecular weight of 654.12 g/mol, XLogP of 11.49, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide is sourced from PubChem (CID 138190449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).