N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide

C55H111NO4 — CID 138234481

IUPACN-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-53(58)55(60)52(51-57)56-54(59)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-53,55,57-58,60H,3-51H2,1-2H3,(H,56,59)
InChIKeyPEUGYCFZSGKUDO-UHFFFAOYSA-N
MW850.50 g/mol
LogP16.95
Rot. Bonds52

About N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide

N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide (PubChem CID 138234481) has the molecular formula C55H111NO4 and a molecular weight of 850.50 g/mol. Its IUPAC name is N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
PubChem CID138234481
Molecular FormulaC55H111NO4
Molecular Weight850.50 g/mol
Exact Mass849.85
IUPAC NameN-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-53(58)55(60)52(51-57)56-54(59)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-53,55,57-58,60H,3-51H2,1-2H3,(H,56,59)
InChIKeyPEUGYCFZSGKUDO-UHFFFAOYSA-N
XLogP16.95
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.50
LogP ≤ 516.95
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-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-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-trihydroxytriacontan-2-yl)pentacosanamide?
The IUPAC name of N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide (CID 138234481) is N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide.
What is the SMILES notation for N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide?
The canonical SMILES for N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide?
The InChIKey is PEUGYCFZSGKUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-53(58)55(60)52(51-57)56-54(59)50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h52-53,55,57-58,60H,3-51H2,1-2H3,(H,56,59).
What are the key properties of N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide?
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide has a molecular weight of 850.50 g/mol, XLogP of 16.95, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide is sourced from PubChem (CID 138234481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).