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

C14H8N3OS+ — CID 158337643

IUPAC9-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
SMILESc1cc2c(cn1)C[n+]1c-2sc2oc3cnccc3c21
InChIInChI=1S/C14H8N3OS/c1-3-15-5-8-7-17-12-10-2-4-16-6-11(10)18-14(12)19-13(17)9(1)8/h1-6H,7H2/q+1
InChIKeyNYGILPVLBALFAI-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.75
Rot. Bonds

About 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

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 (PubChem CID 158337643) has the molecular formula C14H8N3OS+ and a molecular weight of 266.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID158337643
Molecular FormulaC14H8N3OS+
Molecular Weight266.31 g/mol
Exact Mass266.04
IUPAC Name9-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
SMILESc1cc2c(cn1)C[n+]1c-2sc2oc3cnccc3c21
InChIInChI=1S/C14H8N3OS/c1-3-15-5-8-7-17-12-10-2-4-16-6-11(10)18-14(12)19-13(17)9(1)8/h1-6H,7H2/q+1
InChIKeyNYGILPVLBALFAI-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 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 with MolForge

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Related Compounds

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
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
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
3-methyl-11-(trideuteriomethyl)-3,6,11,16-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 159731815
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-methyl-3-thia-5,11,16-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 157375868
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
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
ethane;8-oxa-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123322356
11-(trideuteriomethyl)-3-thia-11,16-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 158353309
CID 171736783
CID 171736783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(cn1)C[n+]1c-2sc2oc3cnccc3c21.
What is the InChIKey of 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?
The InChIKey is NYGILPVLBALFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N3OS/c1-3-15-5-8-7-17-12-10-2-4-16-6-11(10)18-14(12)19-13(17)9(1)8/h1-6H,7H2/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 158337643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).