7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene

C12H20N3+ — CID 58070779

IUPAC7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
SMILESC1CCCc2c(nn3[n+]2CCCC3)CC1
InChIInChI=1S/C12H20N3/c1-2-4-8-12-11(7-3-1)13-15-10-6-5-9-14(12)15/h1-10H2/q+1
InChIKeyXESKQNLOQMYZDM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.62
Rot. Bonds

About 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene

7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene (PubChem CID 58070779) has the molecular formula C12H20N3+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene.

Molecular Properties

Compound Name7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
PubChem CID58070779
Molecular FormulaC12H20N3+
Molecular Weight206.31 g/mol
Exact Mass206.17
IUPAC Name7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
SMILESC1CCCc2c(nn3[n+]2CCCC3)CC1
InChIInChI=1S/C12H20N3/c1-2-4-8-12-11(7-3-1)13-15-10-6-5-9-14(12)15/h1-10H2/q+1
InChIKeyXESKQNLOQMYZDM-UHFFFAOYSA-N
XLogP1.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.62
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 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The IUPAC name of 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene (CID 58070779) is 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene.
What is the SMILES notation for 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The canonical SMILES for 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene is C1CCCc2c(nn3[n+]2CCCC3)CC1.
What is the InChIKey of 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
The InChIKey is XESKQNLOQMYZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3/c1-2-4-8-12-11(7-3-1)13-15-10-6-5-9-14(12)15/h1-10H2/q+1.
What are the key properties of 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene?
7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene has a molecular weight of 206.31 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene is sourced from PubChem (CID 58070779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).