8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene

C13H22N3+ — CID 58070787

IUPAC8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene
SMILESC1CCCc2c(nn3[n+]2CCCCC3)CC1
InChIInChI=1S/C13H22N3/c1-2-5-9-13-12(8-4-1)14-16-11-7-3-6-10-15(13)16/h1-11H2/q+1
InChIKeyPTQOFVVTKCDTDU-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.01
Rot. Bonds

About 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene

8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene (PubChem CID 58070787) has the molecular formula C13H22N3+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene.

Molecular Properties

Compound Name8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene
PubChem CID58070787
Molecular FormulaC13H22N3+
Molecular Weight220.34 g/mol
Exact Mass220.18
IUPAC Name8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene
SMILESC1CCCc2c(nn3[n+]2CCCCC3)CC1
InChIInChI=1S/C13H22N3/c1-2-5-9-13-12(8-4-1)14-16-11-7-3-6-10-15(13)16/h1-11H2/q+1
InChIKeyPTQOFVVTKCDTDU-UHFFFAOYSA-N
XLogP2.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene?
The IUPAC name of 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene (CID 58070787) is 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene.
What is the SMILES notation for 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene?
The canonical SMILES for 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene is C1CCCc2c(nn3[n+]2CCCCC3)CC1.
What is the InChIKey of 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene?
The InChIKey is PTQOFVVTKCDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3/c1-2-5-9-13-12(8-4-1)14-16-11-7-3-6-10-15(13)16/h1-11H2/q+1.
What are the key properties of 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene?
8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene has a molecular weight of 220.34 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene is sourced from PubChem (CID 58070787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).