28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide

C62H116N2O2 — CID 139913046

IUPAC28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
SMILESNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O)c1
InChIInChI=1S/C62H116N2O2/c63-61(65)56-49-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-47-52-59-54-51-55-60(58-59)53-48-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-50-57-62(64)66/h51,54-55,58H,1-50,52-53,56-57H2,(H2,63,65)(H2,64,66)
InChIKeyCARJCPSIZLAYQJ-UHFFFAOYSA-N
MW921.62 g/mol
LogP20.03
Rot. Bonds56

About 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide

28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide (PubChem CID 139913046) has the molecular formula C62H116N2O2 and a molecular weight of 921.62 g/mol. Its IUPAC name is 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide.

Molecular Properties

Compound Name28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
PubChem CID139913046
Molecular FormulaC62H116N2O2
Molecular Weight921.62 g/mol
Exact Mass920.90
IUPAC Name28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
SMILESNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O)c1
InChIInChI=1S/C62H116N2O2/c63-61(65)56-49-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-47-52-59-54-51-55-60(58-59)53-48-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-50-57-62(64)66/h51,54-55,58H,1-50,52-53,56-57H2,(H2,63,65)(H2,64,66)
InChIKeyCARJCPSIZLAYQJ-UHFFFAOYSA-N
XLogP20.03
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds56
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.62
LogP ≤ 520.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide?
The IUPAC name of 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide (CID 139913046) is 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide.
What is the SMILES notation for 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide?
The canonical SMILES for 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide is NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O)c1.
What is the InChIKey of 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide?
The InChIKey is CARJCPSIZLAYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H116N2O2/c63-61(65)56-49-45-41-37-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-35-39-43-47-52-59-54-51-55-60(58-59)53-48-44-40-36-32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-38-42-46-50-57-62(64)66/h51,54-55,58H,1-50,52-53,56-57H2,(H2,63,65)(H2,64,66).
What are the key properties of 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide?
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide has a molecular weight of 921.62 g/mol, XLogP of 20.03, 56 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide is sourced from PubChem (CID 139913046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).