N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide

C56H113NO4 — CID 138122389

IUPACN-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-55(60)54(52-58)57-56(61)51-53(59)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,58-60H,3-52H2,1-2H3,(H,57,61)
InChIKeyAUNXALVVPJIMDJ-UHFFFAOYSA-N
MW864.52 g/mol
LogP17.34
Rot. Bonds53

About N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide

N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide (PubChem CID 138122389) has the molecular formula C56H113NO4 and a molecular weight of 864.52 g/mol. Its IUPAC name is N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
PubChem CID138122389
Molecular FormulaC56H113NO4
Molecular Weight864.52 g/mol
Exact Mass863.87
IUPAC NameN-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-55(60)54(52-58)57-56(61)51-53(59)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,58-60H,3-52H2,1-2H3,(H,57,61)
InChIKeyAUNXALVVPJIMDJ-UHFFFAOYSA-N
XLogP17.34
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.52
LogP ≤ 517.34
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-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
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyoctadecanamide
CID 138227500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide?
The IUPAC name of N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide (CID 138122389) is N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide.
What is the SMILES notation for N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide?
The canonical SMILES for N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide?
The InChIKey is AUNXALVVPJIMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-55(60)54(52-58)57-56(61)51-53(59)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,58-60H,3-52H2,1-2H3,(H,57,61).
What are the key properties of N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide?
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide has a molecular weight of 864.52 g/mol, XLogP of 17.34, 53 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide is sourced from PubChem (CID 138122389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).