(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide

C44H84N2O3 — CID 21348366

IUPAC(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide
SMILESCCCCCCCCC/C=C/CCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCC/C=C/CCCCCCCCC
InChIInChI=1S/C44H84N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,47H,4-19,24-41H2,1-3H3,(H,45,48)(H,46,49)/b22-20+,23-21+
InChIKeyQNQGURLAVHAGPC-DQPVQCHKSA-N
MW689.17 g/mol
LogP12.46
Rot. Bonds38

About (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide

(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide (PubChem CID 21348366) has the molecular formula C44H84N2O3 and a molecular weight of 689.17 g/mol. Its IUPAC name is (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide
PubChem CID21348366
Molecular FormulaC44H84N2O3
Molecular Weight689.17 g/mol
Exact Mass688.65
IUPAC Name(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide
SMILESCCCCCCCCC/C=C/CCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCC/C=C/CCCCCCCCC
InChIInChI=1S/C44H84N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,47H,4-19,24-41H2,1-3H3,(H,45,48)(H,46,49)/b22-20+,23-21+
InChIKeyQNQGURLAVHAGPC-DQPVQCHKSA-N
XLogP12.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 512.46
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 (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide with MolForge

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Related Compounds

N-(5-hydroxy-pentyl)arachidonoylamide
CID 5283405
(R,Z)-2-ethyl-N-((4R,5R,E)-4-ethyl-5-hydroxy-8-methyldec-8-en-1-yl)hept-5-enamide
CID 163319736
(9Z,12Z)-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]octadeca-9,12-dienamide
CID 44219062
N-(6-hydroxyhexyl)octadec-9-enamide
CID 53761517
18-hydroxy-N-octadecyloctadec-9-enamide
CID 53880285
N-(4-hydroxybutyl)octadec-9-enamide
CID 53882740
N-(4-hydroxybutyl)docos-13-enamide
CID 53957529
N-(5-hydroxypentyl)docos-13-enamide
CID 54013012
N-(5-hydroxypentyl)octadec-9-enamide
CID 54169837
16-hydroxy-N-octadec-9-enylhexadecanamide
CID 54225311
18-hydroxy-N-octadec-9-enyloctadec-9-enamide
CID 54452002
(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
CID 54467729

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide?
The IUPAC name of (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide (CID 21348366) is (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide.
What is the SMILES notation for (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide?
The canonical SMILES for (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide is CCCCCCCCC/C=C/CCCCCCC(=O)NCCC(C)(CCO)CCNC(=O)CCCCCC/C=C/CCCCCCCCC.
What is the InChIKey of (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide?
The InChIKey is QNQGURLAVHAGPC-DQPVQCHKSA-N. The full InChI is InChI=1S/C44H84N2O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)45-39-36-44(3,38-41-47)37-40-46-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20-23,47H,4-19,24-41H2,1-3H3,(H,45,48)(H,46,49)/b22-20+,23-21+.
What are the key properties of (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide?
(E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide has a molecular weight of 689.17 g/mol, XLogP of 12.46, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-hydroxyethyl)-3-methyl-5-[[(E)-octadec-8-enoyl]amino]pentyl]octadec-8-enamide is sourced from PubChem (CID 21348366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).