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

C14H8N3S2+ — CID 159095265

IUPAC3,11-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
SMILESc1cnc2c(c1)C[n+]1c-2sc2c3ccncc3sc21
InChIInChI=1S/C14H8N3S2/c1-2-8-7-17-13(11(8)16-4-1)19-12-9-3-5-15-6-10(9)18-14(12)17/h1-6H,7H2/q+1
InChIKeyVTUPVPUKTPFGFJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.22
Rot. Bonds

About 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

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 (PubChem CID 159095265) has the molecular formula C14H8N3S2+ and a molecular weight of 282.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,11-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
PubChem CID159095265
Molecular FormulaC14H8N3S2+
Molecular Weight282.37 g/mol
Exact Mass282.02
IUPAC Name3,11-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
SMILESc1cnc2c(c1)C[n+]1c-2sc2c3ccncc3sc21
InChIInChI=1S/C14H8N3S2/c1-2-8-7-17-13(11(8)16-4-1)19-12-9-3-5-15-6-10(9)18-14(12)17/h1-6H,7H2/q+1
InChIKeyVTUPVPUKTPFGFJ-UHFFFAOYSA-N
XLogP3.22
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,11-dithia-7,17-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 159867705
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
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;3-methyl-11-thia-3,6,14-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;3-oxa-11-thia-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;3-phenyl-11-thia-3,6,14-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;3-(trideuteriomethyl)-11-oxa-3,6,14-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 159095263
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
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-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-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
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-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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)C[n+]1c-2sc2c3ccncc3sc21.
What is the InChIKey of 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?
The InChIKey is VTUPVPUKTPFGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N3S2/c1-2-8-7-17-13(11(8)16-4-1)19-12-9-3-5-15-6-10(9)18-14(12)17/h1-6H,7H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 282.37 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).