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

C14H9N4S+ — CID 158931901

IUPAC3-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
SMILESc1cnc2c(c1)Cn1c-2c[n+]2c3ccncc3sc12
InChIInChI=1S/C14H9N4S/c1-2-9-7-17-11(13(9)16-4-1)8-18-10-3-5-15-6-12(10)19-14(17)18/h1-6,8H,7H2/q+1
InChIKeyGOCPBSPGNJGXMD-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.26
Rot. Bonds

About 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

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 (PubChem CID 158931901) has the molecular formula C14H9N4S+ and a molecular weight of 265.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158931901
Molecular FormulaC14H9N4S+
Molecular Weight265.32 g/mol
Exact Mass265.05
IUPAC Name3-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
SMILESc1cnc2c(c1)Cn1c-2c[n+]2c3ccncc3sc12
InChIInChI=1S/C14H9N4S/c1-2-9-7-17-11(13(9)16-4-1)8-18-10-3-5-15-6-12(10)19-14(17)18/h1-6,8H,7H2/q+1
InChIKeyGOCPBSPGNJGXMD-UHFFFAOYSA-N
XLogP2.26
TPSA34.81 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 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 with MolForge

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Related Compounds

3-thia-1,6,16-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 159322164
3-phenyl-1,3,6-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 160937442
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
3-phenyl-1,3,7-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 162028144
3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene
CID 161276306
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
23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
CID 170363530
ethane;6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 162520423
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-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
CID 158837910
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
3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
CID 158493368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)Cn1c-2c[n+]2c3ccncc3sc12.
What is the InChIKey of 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?
The InChIKey is GOCPBSPGNJGXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4S/c1-2-9-7-17-11(13(9)16-4-1)8-18-10-3-5-15-6-12(10)19-14(17)18/h1-6,8H,7H2/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 158931901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).