N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide

C38H74N2O2 — CID 58048841

IUPACN-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O2/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/h17,19H,3-16,18,20-36H2,1-2H3,(H,39,41)(H,40,42)/b19-17-
InChIKeySBQJMINUQRPKKC-ZPHPHTNESA-N
MW591.02 g/mol
LogP11.52
Rot. Bonds34

About N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide

N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide (PubChem CID 58048841) has the molecular formula C38H74N2O2 and a molecular weight of 591.02 g/mol. Its IUPAC name is N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide.

Molecular Properties

Compound NameN-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
PubChem CID58048841
Molecular FormulaC38H74N2O2
Molecular Weight591.02 g/mol
Exact Mass590.58
IUPAC NameN-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O2/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/h17,19H,3-16,18,20-36H2,1-2H3,(H,39,41)(H,40,42)/b19-17-
InChIKeySBQJMINUQRPKKC-ZPHPHTNESA-N
XLogP11.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 511.52
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'}

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Related Compounds

N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(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
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide?
The IUPAC name of N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide (CID 58048841) is N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide.
What is the SMILES notation for N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide?
The canonical SMILES for N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide?
The InChIKey is SBQJMINUQRPKKC-ZPHPHTNESA-N. The full InChI is InChI=1S/C38H74N2O2/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/h17,19H,3-16,18,20-36H2,1-2H3,(H,39,41)(H,40,42)/b19-17-.
What are the key properties of N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide?
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide has a molecular weight of 591.02 g/mol, XLogP of 11.52, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide is sourced from PubChem (CID 58048841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).