N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide

C38H72N2O2 — CID 54074878

IUPACN-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide
SMILESCCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-36H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyMIZIWBZILHNLAE-UHFFFAOYSA-N
MW589.01 g/mol
LogP11.29
Rot. Bonds33

About N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide

N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide (PubChem CID 54074878) has the molecular formula C38H72N2O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide.

Molecular Properties

Compound NameN-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide
PubChem CID54074878
Molecular FormulaC38H72N2O2
Molecular Weight589.01 g/mol
Exact Mass588.56
IUPAC NameN-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide
SMILESCCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-36H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyMIZIWBZILHNLAE-UHFFFAOYSA-N
XLogP11.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide?
The IUPAC name of N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide (CID 54074878) is N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide.
What is the SMILES notation for N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide?
The canonical SMILES for N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide is CCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide?
The InChIKey is MIZIWBZILHNLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-36H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide?
N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide has a molecular weight of 589.01 g/mol, XLogP of 11.29, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(octadec-2-enoylamino)ethyl]octadec-2-enamide is sourced from PubChem (CID 54074878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).