3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C17H30N4 — CID 59119738

IUPAC3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCCN1CCN(CC)Cc2cccc(n2)CN(CC)CC1
InChIInChI=1S/C17H30N4/c1-4-19-10-12-20(5-2)14-16-8-7-9-17(18-16)15-21(6-3)13-11-19/h7-9H,4-6,10-15H2,1-3H3
InChIKeyIXPFJJMCIZDAHD-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.06
Rot. Bonds3

About 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 59119738) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID59119738
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCCN1CCN(CC)Cc2cccc(n2)CN(CC)CC1
InChIInChI=1S/C17H30N4/c1-4-19-10-12-20(5-2)14-16-8-7-9-17(18-16)15-21(6-3)13-11-19/h7-9H,4-6,10-15H2,1-3H3
InChIKeyIXPFJJMCIZDAHD-UHFFFAOYSA-N
XLogP2.06
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 59119738) is 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is CCN1CCN(CC)Cc2cccc(n2)CN(CC)CC1.
What is the InChIKey of 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is IXPFJJMCIZDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-4-19-10-12-20(5-2)14-16-8-7-9-17(18-16)15-21(6-3)13-11-19/h7-9H,4-6,10-15H2,1-3H3.
What are the key properties of 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 290.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 59119738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).