N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide

C45H91NO3 — CID 138221385

IUPACN-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49)
InChIKeyNPUFQGSPOSOSLD-UHFFFAOYSA-N
MW694.23 g/mol
LogP14.08
Rot. Bonds42

About N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide

N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide (PubChem CID 138221385) has the molecular formula C45H91NO3 and a molecular weight of 694.23 g/mol. Its IUPAC name is N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
PubChem CID138221385
Molecular FormulaC45H91NO3
Molecular Weight694.23 g/mol
Exact Mass693.70
IUPAC NameN-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49)
InChIKeyNPUFQGSPOSOSLD-UHFFFAOYSA-N
XLogP14.08
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.23
LogP ≤ 514.08
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-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
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-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-dihydroxyheptadecan-2-yl)octacosanamide?
The IUPAC name of N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide (CID 138221385) is N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide.
What is the SMILES notation for N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide?
The canonical SMILES for N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide?
The InChIKey is NPUFQGSPOSOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49).
What are the key properties of N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide?
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide has a molecular weight of 694.23 g/mol, XLogP of 14.08, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide is sourced from PubChem (CID 138221385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).