N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide

C47H95NO3 — CID 138311427

IUPACN-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(50)45(44-49)48-47(51)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51)
InChIKeyZCSFRIPUXFKUIA-UHFFFAOYSA-N
MW722.28 g/mol
LogP14.86
Rot. Bonds44

About N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide

N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide (PubChem CID 138311427) has the molecular formula C47H95NO3 and a molecular weight of 722.28 g/mol. Its IUPAC name is N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
PubChem CID138311427
Molecular FormulaC47H95NO3
Molecular Weight722.28 g/mol
Exact Mass721.73
IUPAC NameN-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(50)45(44-49)48-47(51)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51)
InChIKeyZCSFRIPUXFKUIA-UHFFFAOYSA-N
XLogP14.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.28
LogP ≤ 514.86
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-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-dihydroxyhexacosan-2-yl)henicosanamide?
The IUPAC name of N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide (CID 138311427) is N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide.
What is the SMILES notation for N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide?
The canonical SMILES for N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide?
The InChIKey is ZCSFRIPUXFKUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(50)45(44-49)48-47(51)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51).
What are the key properties of N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide?
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide has a molecular weight of 722.28 g/mol, XLogP of 14.86, 44 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide is sourced from PubChem (CID 138311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).