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

C14H8N3OS+ — CID 159515079

IUPAC11-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
SMILESc1cc2c(cn1)-c1oc3sc4ccncc4c3[n+]1C2
InChIInChI=1S/C14H8N3OS/c1-3-15-5-9-8(1)7-17-12-10-6-16-4-2-11(10)19-14(12)18-13(9)17/h1-6H,7H2/q+1
InChIKeyZVEAXRVMNBHVSQ-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.75
Rot. Bonds

About 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

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 (PubChem CID 159515079) has the molecular formula C14H8N3OS+ and a molecular weight of 266.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID159515079
Molecular FormulaC14H8N3OS+
Molecular Weight266.31 g/mol
Exact Mass266.04
IUPAC Name11-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
SMILESc1cc2c(cn1)-c1oc3sc4ccncc4c3[n+]1C2
InChIInChI=1S/C14H8N3OS/c1-3-15-5-9-8(1)7-17-12-10-6-16-4-2-11(10)19-14(12)18-13(9)17/h1-6H,7H2/q+1
InChIKeyZVEAXRVMNBHVSQ-UHFFFAOYSA-N
XLogP2.75
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159969889
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
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
11-methyl-3-thia-8,11,15-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 159656728
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
9-methyl-11-thia-7,9,15-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 162034722
9,11-diphenyl-5,9,11,15-tetraza-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 161028085
11-methyl-3-oxa-11,15-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 161057743
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
11-phenyl-9-oxa-7,11,15-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 160655052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(cn1)-c1oc3sc4ccncc4c3[n+]1C2.
What is the InChIKey of 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?
The InChIKey is ZVEAXRVMNBHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N3OS/c1-3-15-5-9-8(1)7-17-12-10-6-16-4-2-11(10)19-14(12)18-13(9)17/h1-6H,7H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 266.31 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159515079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).