11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene

C14H9N4S+ — CID 158958375

IUPAC11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene
SMILESc1cnc2c(c1)C[n+]1c-2sc2c3ccncn3cc21
InChIInChI=1S/C14H9N4S/c1-2-9-6-18-11-7-17-8-15-5-3-10(17)13(11)19-14(18)12(9)16-4-1/h1-5,7-8H,6H2/q+1
InChIKeyASGZMZPCRQSUSC-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.26
Rot. Bonds

About 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene

11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene (PubChem CID 158958375) has the molecular formula C14H9N4S+ and a molecular weight of 265.32 g/mol. Its IUPAC name is 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene.

Molecular Properties

Compound Name11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene
PubChem CID158958375
Molecular FormulaC14H9N4S+
Molecular Weight265.32 g/mol
Exact Mass265.05
IUPAC Name11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene
SMILESc1cnc2c(c1)C[n+]1c-2sc2c3ccncn3cc21
InChIInChI=1S/C14H9N4S/c1-2-9-6-18-11-7-17-8-15-5-3-10(17)13(11)19-14(18)12(9)16-4-1/h1-5,7-8H,6H2/q+1
InChIKeyASGZMZPCRQSUSC-UHFFFAOYSA-N
XLogP2.26
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene with MolForge

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Related Compounds

3,11-dithia-6,14-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 159095265
11-phenyl-6,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 161353176
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
3-phenyl-11-thia-3,5,14-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 158288477
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-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
CID 159676298
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-methyl-3-thia-8,11,14-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 160671829
11-methyl-3-thia-5,11,14-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 160958871
3-methyl-11-thia-3,5-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 160936818
3-thia-1,6,14-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
CID 158931901
11-(trideuteriomethyl)-8,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 158630013

Frequently Asked Questions

What is the IUPAC name of 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?
The IUPAC name of 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene (CID 158958375) is 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene.
What is the SMILES notation for 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?
The canonical SMILES for 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene is c1cnc2c(c1)C[n+]1c-2sc2c3ccncn3cc21.
What is the InChIKey of 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?
The InChIKey is ASGZMZPCRQSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4S/c1-2-9-6-18-11-7-17-8-15-5-3-10(17)13(11)19-14(18)12(9)16-4-1/h1-5,7-8H,6H2/q+1.
What are the key properties of 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene?
11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene has a molecular weight of 265.32 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thia-4,6,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13(18),14,16-octaene is sourced from PubChem (CID 158958375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).