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

C47H95NO4 — CID 138217183

IUPACN-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h44-46,49-51H,3-43H2,1-2H3,(H,48,52)
InChIKeyNCPWLUBKDRUYHL-UHFFFAOYSA-N
MW738.28 g/mol
LogP13.83
Rot. Bonds44

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

N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide (PubChem CID 138217183) has the molecular formula C47H95NO4 and a molecular weight of 738.28 g/mol. Its IUPAC name is N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
PubChem CID138217183
Molecular FormulaC47H95NO4
Molecular Weight738.28 g/mol
Exact Mass737.73
IUPAC NameN-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h44-46,49-51H,3-43H2,1-2H3,(H,48,52)
InChIKeyNCPWLUBKDRUYHL-UHFFFAOYSA-N
XLogP13.83
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.28
LogP ≤ 513.83
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-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-3-hydroxydecanamide
CID 22974276
N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytetratriacontanamide
CID 138172500
N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxytriacontanamide
CID 138131221
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxytetradecanamide
CID 138273723
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
CID 138303434
N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
CID 138141130
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
CID 138125815
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyoctadecanamide
CID 138227500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide?
The IUPAC name of N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide (CID 138217183) is N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide.
What is the SMILES notation for N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide?
The canonical SMILES for N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide?
The InChIKey is NCPWLUBKDRUYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h44-46,49-51H,3-43H2,1-2H3,(H,48,52).
What are the key properties of N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide?
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide has a molecular weight of 738.28 g/mol, XLogP of 13.83, 44 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)-3-hydroxyhexacosanamide is sourced from PubChem (CID 138217183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).