N'-docosyldocosanediamide

C44H88N2O2 — CID 91257562

IUPACN'-docosyldocosanediamide
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C44H88N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-46-44(48)41-38-35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-37-40-43(45)47/h2-42H2,1H3,(H2,45,47)(H,46,48)
InChIKeyPBKPTBBVVLVPLO-UHFFFAOYSA-N
MW677.20 g/mol
LogP14.21
Rot. Bonds42

About N'-docosyldocosanediamide

N'-docosyldocosanediamide (PubChem CID 91257562) has the molecular formula C44H88N2O2 and a molecular weight of 677.20 g/mol. Its IUPAC name is N'-docosyldocosanediamide.

Molecular Properties

Compound NameN'-docosyldocosanediamide
PubChem CID91257562
Molecular FormulaC44H88N2O2
Molecular Weight677.20 g/mol
Exact Mass676.68
IUPAC NameN'-docosyldocosanediamide
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C44H88N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-46-44(48)41-38-35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-37-40-43(45)47/h2-42H2,1H3,(H2,45,47)(H,46,48)
InChIKeyPBKPTBBVVLVPLO-UHFFFAOYSA-N
XLogP14.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 514.21
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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Related Compounds

hexadecanamide;N-octadecyloctadecanamide
CID 174792473
N'-octylhexanediamide
CID 18377759
22-(docosanoylamino)docosanamide
CID 90926402
N'-heptylundecanediamide;propanoic acid
CID 175230905
N'-dodecylbutanediamide
CID 19973702
N'-icosylbutanediamide
CID 175408923
N-(3-amino-3-oxopropyl)octadecanamide
CID 57257667
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-hexadecylhexanamide
CID 4953738
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729

Frequently Asked Questions

What is the IUPAC name of N'-docosyldocosanediamide?
The IUPAC name of N'-docosyldocosanediamide (CID 91257562) is N'-docosyldocosanediamide.
What is the SMILES notation for N'-docosyldocosanediamide?
The canonical SMILES for N'-docosyldocosanediamide is CCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of N'-docosyldocosanediamide?
The InChIKey is PBKPTBBVVLVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-46-44(48)41-38-35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-37-40-43(45)47/h2-42H2,1H3,(H2,45,47)(H,46,48).
What are the key properties of N'-docosyldocosanediamide?
N'-docosyldocosanediamide has a molecular weight of 677.20 g/mol, XLogP of 14.21, 42 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-docosyldocosanediamide is sourced from PubChem (CID 91257562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).