3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

C13H23N5 — CID 11207423

IUPAC3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESc1cc2nc(c1)CNCCNCCNCCNC2
InChIInChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2
InChIKeyUJPWFBPXKOLBJT-UHFFFAOYSA-N
MW249.36 g/mol
LogP-0.55
Rot. Bonds

About 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (PubChem CID 11207423) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.

Molecular Properties

Compound Name3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
PubChem CID11207423
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESc1cc2nc(c1)CNCCNCCNCCNC2
InChIInChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2
InChIKeyUJPWFBPXKOLBJT-UHFFFAOYSA-N
XLogP-0.55
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The IUPAC name of 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (CID 11207423) is 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.
What is the SMILES notation for 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The canonical SMILES for 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is c1cc2nc(c1)CNCCNCCNCCNC2.
What is the InChIKey of 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The InChIKey is UJPWFBPXKOLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2.
What are the key properties of 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene has a molecular weight of 249.36 g/mol, XLogP of -0.55, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is sourced from PubChem (CID 11207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).