N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide

C61H123NO4 — CID 138132770

IUPACN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H123NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-58(64)56-61(66)62-59(57-63)60(65)55-53-51-49-47-45-43-41-39-37-35-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h58-60,63-65H,3-57H2,1-2H3,(H,62,66)
InChIKeyCAUZUWCHYQKIQA-UHFFFAOYSA-N
MW934.66 g/mol
LogP19.29
Rot. Bonds58

About N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide

N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide (PubChem CID 138132770) has the molecular formula C61H123NO4 and a molecular weight of 934.66 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide
PubChem CID138132770
Molecular FormulaC61H123NO4
Molecular Weight934.66 g/mol
Exact Mass933.95
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H123NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-58(64)56-61(66)62-59(57-63)60(65)55-53-51-49-47-45-43-41-39-37-35-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h58-60,63-65H,3-57H2,1-2H3,(H,62,66)
InChIKeyCAUZUWCHYQKIQA-UHFFFAOYSA-N
XLogP19.29
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.66
LogP ≤ 519.29
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-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-3-hydroxydecanamide
CID 22974276
N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytetratriacontanamide
CID 138172500
N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxytriacontanamide
CID 138131221
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxytetradecanamide
CID 138273723
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
CID 138303434
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
CID 138217183
N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
CID 138141130
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
CID 138125815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide (CID 138132770) is N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide?
The InChIKey is CAUZUWCHYQKIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H123NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-58(64)56-61(66)62-59(57-63)60(65)55-53-51-49-47-45-43-41-39-37-35-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h58-60,63-65H,3-57H2,1-2H3,(H,62,66).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide?
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide has a molecular weight of 934.66 g/mol, XLogP of 19.29, 58 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytritriacontanamide is sourced from PubChem (CID 138132770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).