(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene

C13H21N3 — CID 129194793

IUPAC(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene
SMILESC1=N\CCCC/C=C/CCNC2=C/1CNC2
InChIInChI=1S/C13H21N3/c1-2-4-6-8-16-13-11-15-10-12(13)9-14-7-5-3-1/h2,4,9,15-16H,1,3,5-8,10-11H2/b4-2+,14-9-
InChIKeyXAFIWBCHIBEWSI-QDQHRRMGSA-N
MW219.33 g/mol
LogP1.63
Rot. Bonds

About (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene

(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene (PubChem CID 129194793) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene.

Molecular Properties

Compound Name(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene
PubChem CID129194793
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene
SMILESC1=N\CCCC/C=C/CCNC2=C/1CNC2
InChIInChI=1S/C13H21N3/c1-2-4-6-8-16-13-11-15-10-12(13)9-14-7-5-3-1/h2,4,9,15-16H,1,3,5-8,10-11H2/b4-2+,14-9-
InChIKeyXAFIWBCHIBEWSI-QDQHRRMGSA-N
XLogP1.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene?
The IUPAC name of (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene (CID 129194793) is (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene.
What is the SMILES notation for (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene?
The canonical SMILES for (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene is C1=N\CCCC/C=C/CCNC2=C/1CNC2.
What is the InChIKey of (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene?
The InChIKey is XAFIWBCHIBEWSI-QDQHRRMGSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-4-6-8-16-13-11-15-10-12(13)9-14-7-5-3-1/h2,4,9,15-16H,1,3,5-8,10-11H2/b4-2+,14-9-.
What are the key properties of (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene?
(5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene has a molecular weight of 219.33 g/mol, XLogP of 1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,11,15-triazabicyclo[11.3.0]hexadeca-1(13),5,11-triene is sourced from PubChem (CID 129194793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).