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

C58H117NO4 — CID 138303434

IUPACN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-55(61)53-58(63)59-56(54-60)57(62)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-57,60-62H,3-54H2,1-2H3,(H,59,63)
InChIKeyYDODTVPUXATUJI-UHFFFAOYSA-N
MW892.58 g/mol
LogP18.12
Rot. Bonds55

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

N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide (PubChem CID 138303434) has the molecular formula C58H117NO4 and a molecular weight of 892.58 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
PubChem CID138303434
Molecular FormulaC58H117NO4
Molecular Weight892.58 g/mol
Exact Mass891.90
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-55(61)53-58(63)59-56(54-60)57(62)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-57,60-62H,3-54H2,1-2H3,(H,59,63)
InChIKeyYDODTVPUXATUJI-UHFFFAOYSA-N
XLogP18.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.58
LogP ≤ 518.12
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-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
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyoctadecanamide
CID 138227500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide (CID 138303434) is N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide?
The InChIKey is YDODTVPUXATUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-55(61)53-58(63)59-56(54-60)57(62)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h55-57,60-62H,3-54H2,1-2H3,(H,59,63).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide?
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide has a molecular weight of 892.58 g/mol, XLogP of 18.12, 55 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-hydroxytriacontanamide is sourced from PubChem (CID 138303434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).