14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene

C12H7N4S+ — CID 102363567

IUPAC14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene
SMILESc1ccc2c(c1)ccc1c2nnc2scn[n+]21
InChIInChI=1S/C12H7N4S/c1-2-4-9-8(3-1)5-6-10-11(9)14-15-12-16(10)13-7-17-12/h1-7H/q+1
InChIKeyNYJSEXXELSXGSN-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.98
Rot. Bonds

About 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene

14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene (PubChem CID 102363567) has the molecular formula C12H7N4S+ and a molecular weight of 239.28 g/mol. Its IUPAC name is 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene.

Molecular Properties

Compound Name14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene
PubChem CID102363567
Molecular FormulaC12H7N4S+
Molecular Weight239.28 g/mol
Exact Mass239.04
IUPAC Name14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene
SMILESc1ccc2c(c1)ccc1c2nnc2scn[n+]21
InChIInChI=1S/C12H7N4S/c1-2-4-9-8(3-1)5-6-10-11(9)14-15-12-16(10)13-7-17-12/h1-7H/q+1
InChIKeyNYJSEXXELSXGSN-UHFFFAOYSA-N
XLogP1.98
TPSA42.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene?
The IUPAC name of 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene (CID 102363567) is 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene.
What is the SMILES notation for 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene?
The canonical SMILES for 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene is c1ccc2c(c1)ccc1c2nnc2scn[n+]21.
What is the InChIKey of 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene?
The InChIKey is NYJSEXXELSXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N4S/c1-2-4-9-8(3-1)5-6-10-11(9)14-15-12-16(10)13-7-17-12/h1-7H/q+1.
What are the key properties of 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene?
14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene has a molecular weight of 239.28 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene is sourced from PubChem (CID 102363567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).