N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide

C58H117NO3 — CID 138249759

IUPACN-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h56-57,60-61H,3-55H2,1-2H3,(H,59,62)
InChIKeyQZYJGHAZUNHHHC-UHFFFAOYSA-N
MW876.58 g/mol
LogP19.15
Rot. Bonds55

About N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide

N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide (PubChem CID 138249759) has the molecular formula C58H117NO3 and a molecular weight of 876.58 g/mol. Its IUPAC name is N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
PubChem CID138249759
Molecular FormulaC58H117NO3
Molecular Weight876.58 g/mol
Exact Mass875.90
IUPAC NameN-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h56-57,60-61H,3-55H2,1-2H3,(H,59,62)
InChIKeyQZYJGHAZUNHHHC-UHFFFAOYSA-N
XLogP19.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.58
LogP ≤ 519.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821
N-(1,3-dihydroxyhexacosan-2-yl)pentatriacontanamide
CID 138142315

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide?
The IUPAC name of N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide (CID 138249759) is N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide?
The canonical SMILES for N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide?
The InChIKey is QZYJGHAZUNHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H117NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h56-57,60-61H,3-55H2,1-2H3,(H,59,62).
What are the key properties of N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide?
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide has a molecular weight of 876.58 g/mol, XLogP of 19.15, 55 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide is sourced from PubChem (CID 138249759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).