3,11-dioxa-6,17-diaza-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

C14H8N3O2+ — CID 159831093

IUPAC3,11-dioxa-6,17-diaza-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
SMILESc1cnc2c(c1)-c1oc3c4ccncc4oc3[n+]1C2
InChIInChI=1S/C14H8N3O2/c1-2-8-10(16-4-1)7-17-13(8)19-12-9-3-5-15-6-11(9)18-14(12)17/h1-6H,7H2/q+1
InChIKeyHREZJIAYZXDFSP-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.29
Rot. Bonds

About 3,11-dioxa-6,17-diaza-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

3,11-dioxa-6,17-diaza-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 (PubChem CID 159831093) has the molecular formula C14H8N3O2+ and a molecular weight of 250.24 g/mol. Its IUPAC name is 3,11-dioxa-6,17-diaza-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.

Molecular Properties

Compound Name3,11-dioxa-6,17-diaza-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
PubChem CID159831093
Molecular FormulaC14H8N3O2+
Molecular Weight250.24 g/mol
Exact Mass250.06
IUPAC Name3,11-dioxa-6,17-diaza-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
SMILESc1cnc2c(c1)-c1oc3c4ccncc4oc3[n+]1C2
InChIInChI=1S/C14H8N3O2/c1-2-8-10(16-4-1)7-17-13(8)19-12-9-3-5-15-6-11(9)18-14(12)17/h1-6H,7H2/q+1
InChIKeyHREZJIAYZXDFSP-UHFFFAOYSA-N
XLogP2.29
TPSA55.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,11-dioxa-7,14-diaza-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 162076113
11-methyl-3-oxa-7,11,17-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 158559201
3-phenyl-11-oxa-3,8,17-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 159673913
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
3,11-dithia-7,17-diaza-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 159867705
9-(trideuteriomethyl)-11-oxa-4,9,17-triaza-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 162078326
11-phenyl-3-thia-7,11,17-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 162020539
9-phenyl-11-thia-5,9,17-triaza-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 158499378
6-pyridin-2-yl-[1]benzofuro[2,3-c]pyridine
CID 90140834
3,11-bis(trideuteriomethyl)-3,7,11,17-tetraza-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 158559204
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
9,11-dioxa-5,14-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 161158870

Frequently Asked Questions

What is the IUPAC name of 3,11-dioxa-6,17-diaza-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?
The IUPAC name of 3,11-dioxa-6,17-diaza-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 159831093) is 3,11-dioxa-6,17-diaza-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.
What is the SMILES notation for 3,11-dioxa-6,17-diaza-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?
The canonical SMILES for 3,11-dioxa-6,17-diaza-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 is c1cnc2c(c1)-c1oc3c4ccncc4oc3[n+]1C2.
What is the InChIKey of 3,11-dioxa-6,17-diaza-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?
The InChIKey is HREZJIAYZXDFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N3O2/c1-2-8-10(16-4-1)7-17-13(8)19-12-9-3-5-15-6-11(9)18-14(12)17/h1-6H,7H2/q+1.
What are the key properties of 3,11-dioxa-6,17-diaza-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?
3,11-dioxa-6,17-diaza-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 has a molecular weight of 250.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dioxa-6,17-diaza-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 is sourced from PubChem (CID 159831093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).