N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide

C41H83NO4 — CID 138280089

IUPACN-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45)
InChIKeyVJDVRKHHDYZLDG-UHFFFAOYSA-N
MW654.12 g/mol
LogP11.49
Rot. Bonds38

About N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide

N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide (PubChem CID 138280089) has the molecular formula C41H83NO4 and a molecular weight of 654.12 g/mol. Its IUPAC name is N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
PubChem CID138280089
Molecular FormulaC41H83NO4
Molecular Weight654.12 g/mol
Exact Mass653.63
IUPAC NameN-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45)
InChIKeyVJDVRKHHDYZLDG-UHFFFAOYSA-N
XLogP11.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-trihydroxyheptadecan-2-yl)tetracosanamide?
The IUPAC name of N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide (CID 138280089) is N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide.
What is the SMILES notation for N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide?
The canonical SMILES for N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide?
The InChIKey is VJDVRKHHDYZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45).
What are the key properties of N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide?
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide has a molecular weight of 654.12 g/mol, XLogP of 11.49, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide is sourced from PubChem (CID 138280089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).