N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide

C59H119NO4 — CID 138121774

IUPACN-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H119NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h56-57,59,61-62,64H,3-55H2,1-2H3,(H,60,63)
InChIKeyASTKUKAMDMELGA-UHFFFAOYSA-N
MW906.60 g/mol
LogP18.51
Rot. Bonds56

About N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide

N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide (PubChem CID 138121774) has the molecular formula C59H119NO4 and a molecular weight of 906.60 g/mol. Its IUPAC name is N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
PubChem CID138121774
Molecular FormulaC59H119NO4
Molecular Weight906.60 g/mol
Exact Mass905.91
IUPAC NameN-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H119NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h56-57,59,61-62,64H,3-55H2,1-2H3,(H,60,63)
InChIKeyASTKUKAMDMELGA-UHFFFAOYSA-N
XLogP18.51
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.60
LogP ≤ 518.51
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-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368
N-(1,3,4-trihydroxyoctacosan-2-yl)pentadecanamide
CID 138204379

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide?
The IUPAC name of N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide (CID 138121774) is N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide.
What is the SMILES notation for N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide?
The canonical SMILES for N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide?
The InChIKey is ASTKUKAMDMELGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H119NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h56-57,59,61-62,64H,3-55H2,1-2H3,(H,60,63).
What are the key properties of N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide?
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide has a molecular weight of 906.60 g/mol, XLogP of 18.51, 56 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide is sourced from PubChem (CID 138121774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).