N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide

C68H137NO4 — CID 138126539

IUPACN-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-66,68,70-71,73H,3-64H2,1-2H3,(H,69,72)
InChIKeyBHMBSWCYCASNIH-UHFFFAOYSA-N
MW1032.85 g/mol
LogP22.02
Rot. Bonds65

About N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide

N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide (PubChem CID 138126539) has the molecular formula C68H137NO4 and a molecular weight of 1032.85 g/mol. Its IUPAC name is N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
PubChem CID138126539
Molecular FormulaC68H137NO4
Molecular Weight1032.85 g/mol
Exact Mass1032.05
IUPAC NameN-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-66,68,70-71,73H,3-64H2,1-2H3,(H,69,72)
InChIKeyBHMBSWCYCASNIH-UHFFFAOYSA-N
XLogP22.02
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.85
LogP ≤ 522.02
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-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-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774
N-(1,3,4-trihydroxyoctacosan-2-yl)pentadecanamide
CID 138204379

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide?
The IUPAC name of N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide (CID 138126539) is N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide.
What is the SMILES notation for N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide?
The canonical SMILES for N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide?
The InChIKey is BHMBSWCYCASNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-66,68,70-71,73H,3-64H2,1-2H3,(H,69,72).
What are the key properties of N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide?
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide has a molecular weight of 1032.85 g/mol, XLogP of 22.02, 65 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide is sourced from PubChem (CID 138126539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).