N-(1,3-dihydroxynonadecan-2-yl)triacontanamide

C49H99NO3 — CID 138226713

IUPACN-(1,3-dihydroxynonadecan-2-yl)triacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h47-48,51-52H,3-46H2,1-2H3,(H,50,53)
InChIKeyOGKJVGHTHIMZMH-UHFFFAOYSA-N
MW750.33 g/mol
LogP15.64
Rot. Bonds46

About N-(1,3-dihydroxynonadecan-2-yl)triacontanamide

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide (PubChem CID 138226713) has the molecular formula C49H99NO3 and a molecular weight of 750.33 g/mol. Its IUPAC name is N-(1,3-dihydroxynonadecan-2-yl)triacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxynonadecan-2-yl)triacontanamide
PubChem CID138226713
Molecular FormulaC49H99NO3
Molecular Weight750.33 g/mol
Exact Mass749.76
IUPAC NameN-(1,3-dihydroxynonadecan-2-yl)triacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h47-48,51-52H,3-46H2,1-2H3,(H,50,53)
InChIKeyOGKJVGHTHIMZMH-UHFFFAOYSA-N
XLogP15.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.33
LogP ≤ 515.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821
N-(1,3-dihydroxyhexacosan-2-yl)pentatriacontanamide
CID 138142315

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxynonadecan-2-yl)triacontanamide?
The IUPAC name of N-(1,3-dihydroxynonadecan-2-yl)triacontanamide (CID 138226713) is N-(1,3-dihydroxynonadecan-2-yl)triacontanamide.
What is the SMILES notation for N-(1,3-dihydroxynonadecan-2-yl)triacontanamide?
The canonical SMILES for N-(1,3-dihydroxynonadecan-2-yl)triacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxynonadecan-2-yl)triacontanamide?
The InChIKey is OGKJVGHTHIMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h47-48,51-52H,3-46H2,1-2H3,(H,50,53).
What are the key properties of N-(1,3-dihydroxynonadecan-2-yl)triacontanamide?
N-(1,3-dihydroxynonadecan-2-yl)triacontanamide has a molecular weight of 750.33 g/mol, XLogP of 15.64, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxynonadecan-2-yl)triacontanamide is sourced from PubChem (CID 138226713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).