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

C37H75NO3 — CID 21259878

IUPACN-(1,3-dihydroxyicosan-2-yl)heptadecanamide
SMILESCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,38,41)
InChIKeyHDSYTNXTXGEPQX-UHFFFAOYSA-N
MW582.01 g/mol
LogP10.96
Rot. Bonds34

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

N-(1,3-dihydroxyicosan-2-yl)heptadecanamide (PubChem CID 21259878) has the molecular formula C37H75NO3 and a molecular weight of 582.01 g/mol. Its IUPAC name is N-(1,3-dihydroxyicosan-2-yl)heptadecanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyicosan-2-yl)heptadecanamide
PubChem CID21259878
Molecular FormulaC37H75NO3
Molecular Weight582.01 g/mol
Exact Mass581.57
IUPAC NameN-(1,3-dihydroxyicosan-2-yl)heptadecanamide
SMILESCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,38,41)
InChIKeyHDSYTNXTXGEPQX-UHFFFAOYSA-N
XLogP10.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.01
LogP ≤ 510.96
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-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyicosan-2-yl)heptadecanamide?
The IUPAC name of N-(1,3-dihydroxyicosan-2-yl)heptadecanamide (CID 21259878) is N-(1,3-dihydroxyicosan-2-yl)heptadecanamide.
What is the SMILES notation for N-(1,3-dihydroxyicosan-2-yl)heptadecanamide?
The canonical SMILES for N-(1,3-dihydroxyicosan-2-yl)heptadecanamide is CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyicosan-2-yl)heptadecanamide?
The InChIKey is HDSYTNXTXGEPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36(40)35(34-39)38-37(41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,38,41).
What are the key properties of N-(1,3-dihydroxyicosan-2-yl)heptadecanamide?
N-(1,3-dihydroxyicosan-2-yl)heptadecanamide has a molecular weight of 582.01 g/mol, XLogP of 10.96, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyicosan-2-yl)heptadecanamide is sourced from PubChem (CID 21259878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).