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

C50H101NO4 — CID 138125815

IUPACN-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)45-50(55)51-48(46-52)49(54)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h47-49,52-54H,3-46H2,1-2H3,(H,51,55)
InChIKeyBFGMTRLNPAXOSL-UHFFFAOYSA-N
MW780.36 g/mol
LogP15.00
Rot. Bonds47

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

N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide (PubChem CID 138125815) has the molecular formula C50H101NO4 and a molecular weight of 780.36 g/mol. Its IUPAC name is N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
PubChem CID138125815
Molecular FormulaC50H101NO4
Molecular Weight780.36 g/mol
Exact Mass779.77
IUPAC NameN-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)45-50(55)51-48(46-52)49(54)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h47-49,52-54H,3-46H2,1-2H3,(H,51,55)
InChIKeyBFGMTRLNPAXOSL-UHFFFAOYSA-N
XLogP15.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.36
LogP ≤ 515.00
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-dihydroxynonacosan-2-yl)-3-hydroxyoctadecanamide
CID 138227500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide?
The IUPAC name of N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide (CID 138125815) is N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide?
The canonical SMILES for N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide?
The InChIKey is BFGMTRLNPAXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)45-50(55)51-48(46-52)49(54)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h47-49,52-54H,3-46H2,1-2H3,(H,51,55).
What are the key properties of N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide?
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide has a molecular weight of 780.36 g/mol, XLogP of 15.00, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide is sourced from PubChem (CID 138125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).