(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide

C42H80N2O2 — CID 6296113

IUPAC(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3,(H,43,45)(H,44,46)/b19-17+,20-18+
InChIKeyQRIKMBDKRJXWBV-XPWSMXQVSA-N
MW645.11 g/mol
LogP12.85
Rot. Bonds37

About (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide

(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide (PubChem CID 6296113) has the molecular formula C42H80N2O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
PubChem CID6296113
Molecular FormulaC42H80N2O2
Molecular Weight645.11 g/mol
Exact Mass644.62
IUPAC Name(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3,(H,43,45)(H,44,46)/b19-17+,20-18+
InChIKeyQRIKMBDKRJXWBV-XPWSMXQVSA-N
XLogP12.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide with MolForge

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Related Compounds

N-tetradecyloctadec-9-enamide
CID 90860718
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-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide?
The IUPAC name of (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide (CID 6296113) is (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide?
The InChIKey is QRIKMBDKRJXWBV-XPWSMXQVSA-N. The full InChI is InChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(45)43-39-35-31-32-36-40-44-42(46)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3,(H,43,45)(H,44,46)/b19-17+,20-18+.
What are the key properties of (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide?
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide has a molecular weight of 645.11 g/mol, XLogP of 12.85, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide is sourced from PubChem (CID 6296113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).