18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide

C42H76N2O2 — CID 66765992

IUPAC18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
SMILESNC(=O)CCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC(N)=O)cc1
InChIInChI=1S/C42H76N2O2/c43-41(45)33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-35-37-40(38-36-39)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-42(44)46/h35-38H,1-34H2,(H2,43,45)(H2,44,46)
InChIKeyOURWXYGIVAQINH-UHFFFAOYSA-N
MW641.08 g/mol
LogP12.23
Rot. Bonds36

About 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide

18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide (PubChem CID 66765992) has the molecular formula C42H76N2O2 and a molecular weight of 641.08 g/mol. Its IUPAC name is 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide.

Molecular Properties

Compound Name18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
PubChem CID66765992
Molecular FormulaC42H76N2O2
Molecular Weight641.08 g/mol
Exact Mass640.59
IUPAC Name18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
SMILESNC(=O)CCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC(N)=O)cc1
InChIInChI=1S/C42H76N2O2/c43-41(45)33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-35-37-40(38-36-39)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-42(44)46/h35-38H,1-34H2,(H2,43,45)(H2,44,46)
InChIKeyOURWXYGIVAQINH-UHFFFAOYSA-N
XLogP12.23
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.23
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

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Frequently Asked Questions

What is the IUPAC name of 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide?
The IUPAC name of 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide (CID 66765992) is 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide.
What is the SMILES notation for 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide?
The canonical SMILES for 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide is NC(=O)CCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC(N)=O)cc1.
What is the InChIKey of 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide?
The InChIKey is OURWXYGIVAQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2O2/c43-41(45)33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-39-35-37-40(38-36-39)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-42(44)46/h35-38H,1-34H2,(H2,43,45)(H2,44,46).
What are the key properties of 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide?
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide has a molecular weight of 641.08 g/mol, XLogP of 12.23, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide is sourced from PubChem (CID 66765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).