(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide

C46H89NO3 — CID 164508610

IUPAC(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-14-12-10-8-6-4-2/h15-16,18-19,44-45,48-49H,3-14,17,20-43H2,1-2H3,(H,47,50)/b16-15-,19-18-
InChIKeyZWFQHZGPBBAFDR-GJLVVWLQSA-N
MW704.22 g/mol
LogP14.02
Rot. Bonds41

About (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide

(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide (PubChem CID 164508610) has the molecular formula C46H89NO3 and a molecular weight of 704.22 g/mol. Its IUPAC name is (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide.

Molecular Properties

Compound Name(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
PubChem CID164508610
Molecular FormulaC46H89NO3
Molecular Weight704.22 g/mol
Exact Mass703.68
IUPAC Name(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-14-12-10-8-6-4-2/h15-16,18-19,44-45,48-49H,3-14,17,20-43H2,1-2H3,(H,47,50)/b16-15-,19-18-
InChIKeyZWFQHZGPBBAFDR-GJLVVWLQSA-N
XLogP14.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 514.02
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'}

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Related Compounds

N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadeca-9,12-dienamide
CID 123297420
(9Z,12Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadeca-9,12-dienamide
CID 87077382
(21Z,24Z)-N-(1,3-dihydroxynonadecan-2-yl)dotetraconta-21,24-dienamide
CID 138166415
(13Z,16Z)-N-(1,3-dihydroxyoctacosan-2-yl)octacosa-13,16-dienamide
CID 138214219
(15Z,18Z)-N-(1,3-dihydroxyhenicosan-2-yl)triaconta-15,18-dienamide
CID 138141316
(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
CID 138154176
(13Z,16Z)-N-(1,3-dihydroxyheptadecan-2-yl)octacosa-13,16-dienamide
CID 138187904
(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
CID 138195812
(21Z,24Z)-N-(1,3-dihydroxyhexadecan-2-yl)tetraconta-21,24-dienamide
CID 138183871
(28Z,31Z,34Z)-N-(1,3-dihydroxyheptatriacontan-2-yl)dotetraconta-28,31,34-trienamide
CID 164509122
(5E,8E,11E,14E)-N-[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]tetracosa-5,8,11,14-tetraenamide
CID 134733932
(26Z,29Z,32Z,35Z)-N-(1,3-dihydroxynonacosan-2-yl)octatriaconta-26,29,32,35-tetraenamide
CID 164501587

Frequently Asked Questions

What is the IUPAC name of (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide?
The IUPAC name of (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide (CID 164508610) is (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide.
What is the SMILES notation for (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide?
The canonical SMILES for (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide?
The InChIKey is ZWFQHZGPBBAFDR-GJLVVWLQSA-N. The full InChI is InChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-14-12-10-8-6-4-2/h15-16,18-19,44-45,48-49H,3-14,17,20-43H2,1-2H3,(H,47,50)/b16-15-,19-18-.
What are the key properties of (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide?
(19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide has a molecular weight of 704.22 g/mol, XLogP of 14.02, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (19Z,22Z)-N-(1,3-dihydroxyhexadecan-2-yl)triaconta-19,22-dienamide is sourced from PubChem (CID 164508610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).