3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene

C16H28N4 — CID 10446177

IUPAC3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
SMILESc1cc2ccc1CNCCCNCCNCCCNC2
InChIInChI=1S/C16H28N4/c1-7-17-11-12-18-8-2-10-20-14-16-5-3-15(4-6-16)13-19-9-1/h3-6,17-20H,1-2,7-14H2
InChIKeyZSXBFNCRHNWYDC-UHFFFAOYSA-N
MW276.43 g/mol
LogP0.84
Rot. Bonds

About 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene

3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene (PubChem CID 10446177) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene.

Molecular Properties

Compound Name3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
PubChem CID10446177
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
SMILESc1cc2ccc1CNCCCNCCNCCCNC2
InChIInChI=1S/C16H28N4/c1-7-17-11-12-18-8-2-10-20-14-16-5-3-15(4-6-16)13-19-9-1/h3-6,17-20H,1-2,7-14H2
InChIKeyZSXBFNCRHNWYDC-UHFFFAOYSA-N
XLogP0.84
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The IUPAC name of 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene (CID 10446177) is 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene.
What is the SMILES notation for 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The canonical SMILES for 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene is c1cc2ccc1CNCCCNCCNCCCNC2.
What is the InChIKey of 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
The InChIKey is ZSXBFNCRHNWYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-7-17-11-12-18-8-2-10-20-14-16-5-3-15(4-6-16)13-19-9-1/h3-6,17-20H,1-2,7-14H2.
What are the key properties of 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene?
3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene has a molecular weight of 276.43 g/mol, XLogP of 0.84, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene is sourced from PubChem (CID 10446177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).