4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene

C22H36N2O6 — CID 544918

IUPAC4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene
SMILESc1ccc2c(c1)OCCN1CCOCCOCCN(CCOCCOCC1)CCO2
InChIInChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2
InChIKeyQXLUTPDNMOEWGG-UHFFFAOYSA-N
MW424.54 g/mol
LogP1.14
Rot. Bonds

About 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene

4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene (PubChem CID 544918) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene.

Molecular Properties

Compound Name4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene
PubChem CID544918
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene
SMILESc1ccc2c(c1)OCCN1CCOCCOCCN(CCOCCOCC1)CCO2
InChIInChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2
InChIKeyQXLUTPDNMOEWGG-UHFFFAOYSA-N
XLogP1.14
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene?
The IUPAC name of 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene (CID 544918) is 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene.
What is the SMILES notation for 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene?
The canonical SMILES for 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene is c1ccc2c(c1)OCCN1CCOCCOCCN(CCOCCOCC1)CCO2.
What is the InChIKey of 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene?
The InChIKey is QXLUTPDNMOEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-2-4-22-21(3-1)29-15-9-23-5-11-25-17-19-27-13-7-24(10-16-30-22)8-14-28-20-18-26-12-6-23/h1-4H,5-20H2.
What are the key properties of 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene?
4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene has a molecular weight of 424.54 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,17,20,25,28-hexaoxa-1,14-diazatricyclo[12.8.8.05,10]triaconta-5,7,9-triene is sourced from PubChem (CID 544918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).