N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide

C29H46N2O2 — CID 123475563

IUPACN-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)30-23-21-24-31-25-27-33-28-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,30,32)
InChIKeyUALIRAXJKFROHG-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.30
Rot. Bonds18

About N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide

N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123475563) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123475563
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC NameN-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)30-23-21-24-31-25-27-33-28-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,30,32)
InChIKeyUALIRAXJKFROHG-UHFFFAOYSA-N
XLogP6.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide (CID 123475563) is N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is UALIRAXJKFROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)30-23-21-24-31-25-27-33-28-26-31/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-28H2,1H3,(H,30,32).
What are the key properties of N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide?
N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 454.70 g/mol, XLogP of 6.30, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123475563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).