3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene

C22H42N6 — CID 10510676

IUPAC3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene
SMILESc1cc2ccc1CNCCCNCCCNCCNCCCNCCCNC2
InChIInChI=1S/C22H42N6/c1-9-23-11-3-15-27-19-21-5-7-22(8-6-21)20-28-16-4-12-24-10-2-14-26-18-17-25-13-1/h5-8,23-28H,1-4,9-20H2
InChIKeyUCDHPYFJQBYVOX-UHFFFAOYSA-N
MW390.62 g/mol
LogP0.80
Rot. Bonds

About 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene

3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene (PubChem CID 10510676) has the molecular formula C22H42N6 and a molecular weight of 390.62 g/mol. Its IUPAC name is 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene.

Molecular Properties

Compound Name3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene
PubChem CID10510676
Molecular FormulaC22H42N6
Molecular Weight390.62 g/mol
Exact Mass390.35
IUPAC Name3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene
SMILESc1cc2ccc1CNCCCNCCCNCCNCCCNCCCNC2
InChIInChI=1S/C22H42N6/c1-9-23-11-3-15-27-19-21-5-7-22(8-6-21)20-28-16-4-12-24-10-2-14-26-18-17-25-13-1/h5-8,23-28H,1-4,9-20H2
InChIKeyUCDHPYFJQBYVOX-UHFFFAOYSA-N
XLogP0.80
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene?
The IUPAC name of 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene (CID 10510676) is 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene.
What is the SMILES notation for 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene?
The canonical SMILES for 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene is c1cc2ccc1CNCCCNCCCNCCNCCCNCCCNC2.
What is the InChIKey of 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene?
The InChIKey is UCDHPYFJQBYVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6/c1-9-23-11-3-15-27-19-21-5-7-22(8-6-21)20-28-16-4-12-24-10-2-14-26-18-17-25-13-1/h5-8,23-28H,1-4,9-20H2.
What are the key properties of 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene?
3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene has a molecular weight of 390.62 g/mol, XLogP of 0.80, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene is sourced from PubChem (CID 10510676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).