1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene

C12H10N+ — CID 19877905

IUPAC1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene
SMILESC1=C[n+]2cccc3cccc(c32)C1
InChIInChI=1S/C12H10N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-6,8-9H,7H2/q+1
InChIKeyLGWFYYQIAXZBAS-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.15
Rot. Bonds

About 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene

1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene (PubChem CID 19877905) has the molecular formula C12H10N+ and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene.

Molecular Properties

Compound Name1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene
PubChem CID19877905
Molecular FormulaC12H10N+
Molecular Weight168.22 g/mol
Exact Mass168.08
IUPAC Name1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene
SMILESC1=C[n+]2cccc3cccc(c32)C1
InChIInChI=1S/C12H10N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-6,8-9H,7H2/q+1
InChIKeyLGWFYYQIAXZBAS-UHFFFAOYSA-N
XLogP2.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene?
The IUPAC name of 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene (CID 19877905) is 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene.
What is the SMILES notation for 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene?
The canonical SMILES for 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene is C1=C[n+]2cccc3cccc(c32)C1.
What is the InChIKey of 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene?
The InChIKey is LGWFYYQIAXZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-6,8-9H,7H2/q+1.
What are the key properties of 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene?
1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene has a molecular weight of 168.22 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),6,8,11-hexaene is sourced from PubChem (CID 19877905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).