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

C54H109NO4 — CID 138140757

IUPACN-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h51-52,54,56-57,59H,3-50H2,1-2H3,(H,55,58)
InChIKeyCZLZLPOOYPXKKF-UHFFFAOYSA-N
MW836.47 g/mol
LogP16.56
Rot. Bonds51

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

N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide (PubChem CID 138140757) has the molecular formula C54H109NO4 and a molecular weight of 836.47 g/mol. Its IUPAC name is N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
PubChem CID138140757
Molecular FormulaC54H109NO4
Molecular Weight836.47 g/mol
Exact Mass835.84
IUPAC NameN-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h51-52,54,56-57,59H,3-50H2,1-2H3,(H,55,58)
InChIKeyCZLZLPOOYPXKKF-UHFFFAOYSA-N
XLogP16.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.47
LogP ≤ 516.56
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-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-trihydroxytetracosan-2-yl)triacontanamide?
The IUPAC name of N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide (CID 138140757) is N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide.
What is the SMILES notation for N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide?
The canonical SMILES for N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide?
The InChIKey is CZLZLPOOYPXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h51-52,54,56-57,59H,3-50H2,1-2H3,(H,55,58).
What are the key properties of N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide?
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide has a molecular weight of 836.47 g/mol, XLogP of 16.56, 51 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)triacontanamide is sourced from PubChem (CID 138140757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).