11-oxa-3,7,9,14-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

C13H8N5O+ — CID 162112218

IUPAC11-oxa-3,7,9,14-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
SMILESc1cnc2c(c1)C[n+]1c-2oc2nc3ncccn3c21
InChIInChI=1S/C13H8N5O/c1-3-8-7-18-11-10(19-12(18)9(8)14-4-1)16-13-15-5-2-6-17(11)13/h1-6H,7H2/q+1
InChIKeySKBIKJVGSVWLPD-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.19
Rot. Bonds

About 11-oxa-3,7,9,14-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

11-oxa-3,7,9,14-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 (PubChem CID 162112218) has the molecular formula C13H8N5O+ and a molecular weight of 250.24 g/mol. Its IUPAC name is 11-oxa-3,7,9,14-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.

Molecular Properties

Compound Name11-oxa-3,7,9,14-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
PubChem CID162112218
Molecular FormulaC13H8N5O+
Molecular Weight250.24 g/mol
Exact Mass250.07
IUPAC Name11-oxa-3,7,9,14-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
SMILESc1cnc2c(c1)C[n+]1c-2oc2nc3ncccn3c21
InChIInChI=1S/C13H8N5O/c1-3-8-7-18-11-10(19-12(18)9(8)14-4-1)16-13-15-5-2-6-17(11)13/h1-6H,7H2/q+1
InChIKeySKBIKJVGSVWLPD-UHFFFAOYSA-N
XLogP1.19
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-oxa-3,7,9,14-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 with MolForge

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Related Compounds

11-methyl-3,7,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 158051165
9-methyl-11-oxa-9,14-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 162265821
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
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
9-(trideuteriomethyl)-11-oxa-6,9,14-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 158613659
11-thia-8,9,14-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
CID 159640522
11-thia-3,6,9,14-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
CID 159208087
11-methyl-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158850078
4-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]morpholine
CID 122183034
11-(trideuteriomethyl)-3-oxa-11,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585243
3-methyl-11-oxa-3,8-diaza-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 158764560
3,11-bis(trideuteriomethyl)-3,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585245

Frequently Asked Questions

What is the IUPAC name of 11-oxa-3,7,9,14-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?
The IUPAC name of 11-oxa-3,7,9,14-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 162112218) is 11-oxa-3,7,9,14-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.
What is the SMILES notation for 11-oxa-3,7,9,14-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?
The canonical SMILES for 11-oxa-3,7,9,14-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 is c1cnc2c(c1)C[n+]1c-2oc2nc3ncccn3c21.
What is the InChIKey of 11-oxa-3,7,9,14-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?
The InChIKey is SKBIKJVGSVWLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N5O/c1-3-8-7-18-11-10(19-12(18)9(8)14-4-1)16-13-15-5-2-6-17(11)13/h1-6H,7H2/q+1.
What are the key properties of 11-oxa-3,7,9,14-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?
11-oxa-3,7,9,14-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 has a molecular weight of 250.24 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-3,7,9,14-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 is sourced from PubChem (CID 162112218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).