1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one

C26H40N2O — CID 54312597

IUPAC1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCNCC1
InChIInChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)28-24-22-27-23-25-28/h3-4,6-7,9-10,12-13,15-16,18-19,27H,2,5,8,11,14,17,20-25H2,1H3
InChIKeySLYLOHBAXFBFRA-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.90
Rot. Bonds14

About 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one

1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 54312597) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID54312597
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCNCC1
InChIInChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)28-24-22-27-23-25-28/h3-4,6-7,9-10,12-13,15-16,18-19,27H,2,5,8,11,14,17,20-25H2,1H3
InChIKeySLYLOHBAXFBFRA-UHFFFAOYSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one (CID 54312597) is 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one.
What is the SMILES notation for 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is SLYLOHBAXFBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)28-24-22-27-23-25-28/h3-4,6-7,9-10,12-13,15-16,18-19,27H,2,5,8,11,14,17,20-25H2,1H3.
What are the key properties of 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one?
1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 396.62 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yldocosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 54312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).