11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

C14H9N4O+ — CID 161170748

IUPAC11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
SMILESc1cc2c(cn1)C[n+]1c-2oc2c1cc1cnccn12
InChIInChI=1S/C14H9N4O/c1-2-15-6-9-8-18-12-5-10-7-16-3-4-17(10)14(12)19-13(18)11(1)9/h1-7H,8H2/q+1
InChIKeyASMAKZUBCFOHSP-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.79
Rot. Bonds

About 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (PubChem CID 161170748) has the molecular formula C14H9N4O+ and a molecular weight of 249.25 g/mol. Its IUPAC name is 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.

Molecular Properties

Compound Name11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
PubChem CID161170748
Molecular FormulaC14H9N4O+
Molecular Weight249.25 g/mol
Exact Mass249.08
IUPAC Name11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
SMILESc1cc2c(cn1)C[n+]1c-2oc2c1cc1cnccn12
InChIInChI=1S/C14H9N4O/c1-2-15-6-9-8-18-12-5-10-7-16-3-4-17(10)14(12)19-13(18)11(1)9/h1-7H,8H2/q+1
InChIKeyASMAKZUBCFOHSP-UHFFFAOYSA-N
XLogP1.79
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene with MolForge

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Related Compounds

11-oxa-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 158224774
11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 158734590
9-phenyl-11-oxa-9,16-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 161296210
3-phenyl-11-oxa-3,7,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 157079053
11-phenyl-3,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 159714305
11-methyl-3,6,9,11,16-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 162260297
3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 158635516
11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 159280424
9-oxa-11-thia-6,16-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 158337643
11-oxa-9-thia-5,15-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 159515079
19-methyl-6,12,19-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13,15,17-octaene
CID 159910653
11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 159405624

Frequently Asked Questions

What is the IUPAC name of 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The IUPAC name of 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (CID 161170748) is 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.
What is the SMILES notation for 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The canonical SMILES for 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is c1cc2c(cn1)C[n+]1c-2oc2c1cc1cnccn12.
What is the InChIKey of 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
The InChIKey is ASMAKZUBCFOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4O/c1-2-15-6-9-8-18-12-5-10-7-16-3-4-17(10)14(12)19-13(18)11(1)9/h1-7H,8H2/q+1.
What are the key properties of 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?
11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene has a molecular weight of 249.25 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-6,9,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is sourced from PubChem (CID 161170748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).