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

C44H89NO4 — CID 138240518

IUPACN-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)39-44(49)45-42(40-46)43(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)
InChIKeyPWXSZIWYBZQJJY-UHFFFAOYSA-N
MW696.20 g/mol
LogP12.66
Rot. Bonds41

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

N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide (PubChem CID 138240518) has the molecular formula C44H89NO4 and a molecular weight of 696.20 g/mol. Its IUPAC name is N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide
PubChem CID138240518
Molecular FormulaC44H89NO4
Molecular Weight696.20 g/mol
Exact Mass695.68
IUPAC NameN-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)39-44(49)45-42(40-46)43(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)
InChIKeyPWXSZIWYBZQJJY-UHFFFAOYSA-N
XLogP12.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 512.66
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-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide?
The IUPAC name of N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide (CID 138240518) is N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide.
What is the SMILES notation for N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide?
The canonical SMILES for N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide is CCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide?
The InChIKey is PWXSZIWYBZQJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)39-44(49)45-42(40-46)43(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49).
What are the key properties of N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide?
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide has a molecular weight of 696.20 g/mol, XLogP of 12.66, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxypentacosanamide is sourced from PubChem (CID 138240518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).