19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

C14H9N4S+ — CID 159203485

IUPAC19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
SMILESc1cnc2sc3c4[n+](cn3c2c1)Cc1cnccc1-4
InChIInChI=1S/C14H9N4S/c1-2-11-13(16-4-1)19-14-12-10-3-5-15-6-9(10)7-17(12)8-18(11)14/h1-6,8H,7H2/q+1
InChIKeyGKEYIABSGXXQEO-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.26
Rot. Bonds

About 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (PubChem CID 159203485) has the molecular formula C14H9N4S+ and a molecular weight of 265.32 g/mol. Its IUPAC name is 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

Molecular Properties

Compound Name19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
PubChem CID159203485
Molecular FormulaC14H9N4S+
Molecular Weight265.32 g/mol
Exact Mass265.05
IUPAC Name19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
SMILESc1cnc2sc3c4[n+](cn3c2c1)Cc1cnccc1-4
InChIInChI=1S/C14H9N4S/c1-2-11-13(16-4-1)19-14-12-10-3-5-15-6-9(10)7-17(12)8-18(11)14/h1-6,8H,7H2/q+1
InChIKeyGKEYIABSGXXQEO-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 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene with MolForge

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Related Compounds

19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 159203483
19-methyl-6,12,19-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13,15,17-octaene
CID 159910653
19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 159203488
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
19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 161041565
1,6,13,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene
CID 162242182
7-thia-2,4,5,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
CID 169106391
3-(trideuteriomethyl)-11-oxa-3,8,16-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 158635516
13-methyl-1,6,13,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
CID 160798635
5,6-dihydrobenzo[f]isoquinoline
CID 14566470
9-phenyl-11-thia-5,9,17-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 158499378
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

Frequently Asked Questions

What is the IUPAC name of 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The IUPAC name of 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (CID 159203485) is 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.
What is the SMILES notation for 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The canonical SMILES for 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is c1cnc2sc3c4[n+](cn3c2c1)Cc1cnccc1-4.
What is the InChIKey of 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The InChIKey is GKEYIABSGXXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4S/c1-2-11-13(16-4-1)19-14-12-10-3-5-15-6-9(10)7-17(12)8-18(11)14/h1-6,8H,7H2/q+1.
What are the key properties of 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(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 19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is sourced from PubChem (CID 159203485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).