7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane

C24H54N8O3 — CID 10289155

IUPAC7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane
SMILESC1COCCNCCN2CCNCCOCCNCCN(CCN1)CCNCCOCCNCC2
InChIInChI=1S/C24H54N8O3/c1-13-31-14-2-26-9-21-34-23-11-29-5-17-32(16-4-28-8-20-33-19-7-25-1)18-6-30-12-24-35-22-10-27-3-15-31/h25-30H,1-24H2
InChIKeyWYVALDYRYFQCEI-UHFFFAOYSA-N
MW502.75 g/mol
LogP-2.80
Rot. Bonds

About 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane

7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane (PubChem CID 10289155) has the molecular formula C24H54N8O3 and a molecular weight of 502.75 g/mol. Its IUPAC name is 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane.

Molecular Properties

Compound Name7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane
PubChem CID10289155
Molecular FormulaC24H54N8O3
Molecular Weight502.75 g/mol
Exact Mass502.43
IUPAC Name7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane
SMILESC1COCCNCCN2CCNCCOCCNCCN(CCN1)CCNCCOCCNCC2
InChIInChI=1S/C24H54N8O3/c1-13-31-14-2-26-9-21-34-23-11-29-5-17-32(16-4-28-8-20-33-19-7-25-1)18-6-30-12-24-35-22-10-27-3-15-31/h25-30H,1-24H2
InChIKeyWYVALDYRYFQCEI-UHFFFAOYSA-N
XLogP-2.80
TPSA106.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 5-2.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane?
The IUPAC name of 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane (CID 10289155) is 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane.
What is the SMILES notation for 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane?
The canonical SMILES for 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane is C1COCCNCCN2CCNCCOCCNCCN(CCN1)CCNCCOCCNCC2.
What is the InChIKey of 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane?
The InChIKey is WYVALDYRYFQCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N8O3/c1-13-31-14-2-26-9-21-34-23-11-29-5-17-32(16-4-28-8-20-33-19-7-25-1)18-6-30-12-24-35-22-10-27-3-15-31/h25-30H,1-24H2.
What are the key properties of 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane?
7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane has a molecular weight of 502.75 g/mol, XLogP of -2.80, 0 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19,30-trioxa-1,4,10,13,16,22,27,33-octazabicyclo[11.11.11]pentatriacontane is sourced from PubChem (CID 10289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).