N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide

C60H113N3O3 — CID 123913182

IUPACN-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H113N3O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-25-29-32-36-40-44-48-52-58(64)61-55-51-47-43-39-35-31-27-23-26-30-34-38-42-46-50-54-60(66)63-57-56-62-59(65)53-49-45-41-37-33-28-24-18-16-14-12-10-8-6-4-2/h17-19,23-24,26H,3-16,20-22,25,27-57H2,1-2H3,(H,61,64)(H,62,65)(H,63,66)
InChIKeyVNIWVPHCKMHNPI-UHFFFAOYSA-N
MW924.58 g/mol
LogP17.99
Rot. Bonds54

About N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide

N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide (PubChem CID 123913182) has the molecular formula C60H113N3O3 and a molecular weight of 924.58 g/mol. Its IUPAC name is N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide.

Molecular Properties

Compound NameN-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
PubChem CID123913182
Molecular FormulaC60H113N3O3
Molecular Weight924.58 g/mol
Exact Mass923.88
IUPAC NameN-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C60H113N3O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-25-29-32-36-40-44-48-52-58(64)61-55-51-47-43-39-35-31-27-23-26-30-34-38-42-46-50-54-60(66)63-57-56-62-59(65)53-49-45-41-37-33-28-24-18-16-14-12-10-8-6-4-2/h17-19,23-24,26H,3-16,20-22,25,27-57H2,1-2H3,(H,61,64)(H,62,65)(H,63,66)
InChIKeyVNIWVPHCKMHNPI-UHFFFAOYSA-N
XLogP17.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.58
LogP ≤ 517.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide?
The IUPAC name of N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide (CID 123913182) is N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide.
What is the SMILES notation for N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide?
The canonical SMILES for N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide is CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide?
The InChIKey is VNIWVPHCKMHNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H113N3O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-25-29-32-36-40-44-48-52-58(64)61-55-51-47-43-39-35-31-27-23-26-30-34-38-42-46-50-54-60(66)63-57-56-62-59(65)53-49-45-41-37-33-28-24-18-16-14-12-10-8-6-4-2/h17-19,23-24,26H,3-16,20-22,25,27-57H2,1-2H3,(H,61,64)(H,62,65)(H,63,66).
What are the key properties of N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide?
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide has a molecular weight of 924.58 g/mol, XLogP of 17.99, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide is sourced from PubChem (CID 123913182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).