N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide

C37H66N2O2 — CID 54300441

IUPACN-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCNC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C37H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)38-35-39-37(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-35H2,1-2H3,(H,38,40)(H,39,41)
InChIKeySDUNCQFMANYVJV-UHFFFAOYSA-N
MW570.95 g/mol
LogP10.80
Rot. Bonds30

About N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide

N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide (PubChem CID 54300441) has the molecular formula C37H66N2O2 and a molecular weight of 570.95 g/mol. Its IUPAC name is N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide.

Molecular Properties

Compound NameN-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
PubChem CID54300441
Molecular FormulaC37H66N2O2
Molecular Weight570.95 g/mol
Exact Mass570.51
IUPAC NameN-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCNC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C37H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)38-35-39-37(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-35H2,1-2H3,(H,38,40)(H,39,41)
InChIKeySDUNCQFMANYVJV-UHFFFAOYSA-N
XLogP10.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide with MolForge

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Related Compounds

2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide
CID 2186
(13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide
CID 155521217
N-[2-[2-[2-[2-(octadeca-9,12-dienoylamino)ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 57356255
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N,N'-bis[(E)-non-2-enyl]hexanediamide
CID 101279958
(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

Frequently Asked Questions

What is the IUPAC name of N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide?
The IUPAC name of N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide (CID 54300441) is N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide.
What is the SMILES notation for N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide?
The canonical SMILES for N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)NCNC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide?
The InChIKey is SDUNCQFMANYVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)38-35-39-37(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-35H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide?
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide has a molecular weight of 570.95 g/mol, XLogP of 10.80, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide is sourced from PubChem (CID 54300441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).