N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide

C69H139NO4 — CID 138251603

IUPACN-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H139NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-68(73)69(74)70-66(65-71)67(72)63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h66-68,71-73H,3-65H2,1-2H3,(H,70,74)
InChIKeyRFPACUXMRLPEJD-UHFFFAOYSA-N
MW1046.87 g/mol
LogP22.41
Rot. Bonds66

About N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide

N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide (PubChem CID 138251603) has the molecular formula C69H139NO4 and a molecular weight of 1046.87 g/mol. Its IUPAC name is N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
PubChem CID138251603
Molecular FormulaC69H139NO4
Molecular Weight1046.87 g/mol
Exact Mass1046.07
IUPAC NameN-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H139NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-68(73)69(74)70-66(65-71)67(72)63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h66-68,71-73H,3-65H2,1-2H3,(H,70,74)
InChIKeyRFPACUXMRLPEJD-UHFFFAOYSA-N
XLogP22.41
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds66
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.87
LogP ≤ 522.41
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-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
CID 138246713
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
CID 138179664
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxyicosanamide
CID 138147990

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide?
The IUPAC name of N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide (CID 138251603) is N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide.
What is the SMILES notation for N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide?
The canonical SMILES for N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide?
The InChIKey is RFPACUXMRLPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H139NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-68(73)69(74)70-66(65-71)67(72)63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h66-68,71-73H,3-65H2,1-2H3,(H,70,74).
What are the key properties of N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide?
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide has a molecular weight of 1046.87 g/mol, XLogP of 22.41, 66 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide is sourced from PubChem (CID 138251603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).