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

C55H111NO4 — CID 138189483

IUPACN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-53(58)52(51-57)56-55(60)54(59)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-54,57-59H,3-51H2,1-2H3,(H,56,60)
InChIKeyJUOATPMTAJYASW-UHFFFAOYSA-N
MW850.50 g/mol
LogP16.95
Rot. Bonds52

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

N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide (PubChem CID 138189483) has the molecular formula C55H111NO4 and a molecular weight of 850.50 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
PubChem CID138189483
Molecular FormulaC55H111NO4
Molecular Weight850.50 g/mol
Exact Mass849.85
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-53(58)52(51-57)56-55(60)54(59)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-54,57-59H,3-51H2,1-2H3,(H,56,60)
InChIKeyJUOATPMTAJYASW-UHFFFAOYSA-N
XLogP16.95
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.50
LogP ≤ 516.95
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-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-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide (CID 138189483) is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide?
The InChIKey is JUOATPMTAJYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-53(58)52(51-57)56-55(60)54(59)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-54,57-59H,3-51H2,1-2H3,(H,56,60).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide?
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide has a molecular weight of 850.50 g/mol, XLogP of 16.95, 52 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-hydroxyheptacosanamide is sourced from PubChem (CID 138189483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).