N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide

C45H91NO4 — CID 138254129

IUPACN-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(49)46-42(41-47)45(50)43(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42-43,45,47-48,50H,3-41H2,1-2H3,(H,46,49)
InChIKeyRNKQIJZIYSEHJP-UHFFFAOYSA-N
MW710.23 g/mol
LogP13.05
Rot. Bonds42

About N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide

N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide (PubChem CID 138254129) has the molecular formula C45H91NO4 and a molecular weight of 710.23 g/mol. Its IUPAC name is N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
PubChem CID138254129
Molecular FormulaC45H91NO4
Molecular Weight710.23 g/mol
Exact Mass709.69
IUPAC NameN-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(49)46-42(41-47)45(50)43(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42-43,45,47-48,50H,3-41H2,1-2H3,(H,46,49)
InChIKeyRNKQIJZIYSEHJP-UHFFFAOYSA-N
XLogP13.05
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.23
LogP ≤ 513.05
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-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-trihydroxydocosan-2-yl)tricosanamide?
The IUPAC name of N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide (CID 138254129) is N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide.
What is the SMILES notation for N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide?
The canonical SMILES for N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide?
The InChIKey is RNKQIJZIYSEHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(49)46-42(41-47)45(50)43(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42-43,45,47-48,50H,3-41H2,1-2H3,(H,46,49).
What are the key properties of N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide?
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide has a molecular weight of 710.23 g/mol, XLogP of 13.05, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide is sourced from PubChem (CID 138254129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).