N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide

C65H131NO3 — CID 138123678

IUPACN-(1,3-dihydroxypentacosan-2-yl)tetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-24-22-20-18-16-14-12-10-8-6-4-2/h63-64,67-68H,3-62H2,1-2H3,(H,66,69)
InChIKeyAYPDBKMAHIPWLC-UHFFFAOYSA-N
MW974.77 g/mol
LogP21.88
Rot. Bonds62

About N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide

N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide (PubChem CID 138123678) has the molecular formula C65H131NO3 and a molecular weight of 974.77 g/mol. Its IUPAC name is N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypentacosan-2-yl)tetracontanamide
PubChem CID138123678
Molecular FormulaC65H131NO3
Molecular Weight974.77 g/mol
Exact Mass974.01
IUPAC NameN-(1,3-dihydroxypentacosan-2-yl)tetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-24-22-20-18-16-14-12-10-8-6-4-2/h63-64,67-68H,3-62H2,1-2H3,(H,66,69)
InChIKeyAYPDBKMAHIPWLC-UHFFFAOYSA-N
XLogP21.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.77
LogP ≤ 521.88
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-dihydroxypentacosan-2-yl)tetracontanamide?
The IUPAC name of N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide (CID 138123678) is N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide.
What is the SMILES notation for N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide?
The canonical SMILES for N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide?
The InChIKey is AYPDBKMAHIPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-24-22-20-18-16-14-12-10-8-6-4-2/h63-64,67-68H,3-62H2,1-2H3,(H,66,69).
What are the key properties of N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide?
N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide has a molecular weight of 974.77 g/mol, XLogP of 21.88, 62 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide is sourced from PubChem (CID 138123678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).