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

C14H9N4S+ — CID 159322164

IUPAC3-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
SMILESc1cc2c(cn1)Cn1c-2c[n+]2c3ccncc3sc12
InChIInChI=1S/C14H9N4S/c1-3-15-5-9-7-17-12(10(1)9)8-18-11-2-4-16-6-13(11)19-14(17)18/h1-6,8H,7H2/q+1
InChIKeyYIRMRTNGRAZYBH-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.26
Rot. Bonds

About 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

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 (PubChem CID 159322164) has the molecular formula C14H9N4S+ and a molecular weight of 265.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159322164
Molecular FormulaC14H9N4S+
Molecular Weight265.32 g/mol
Exact Mass265.05
IUPAC Name3-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
SMILESc1cc2c(cn1)Cn1c-2c[n+]2c3ccncc3sc12
InChIInChI=1S/C14H9N4S/c1-3-15-5-9-7-17-12(10(1)9)8-18-11-2-4-16-6-13(11)19-14(17)18/h1-6,8H,7H2/q+1
InChIKeyYIRMRTNGRAZYBH-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-1,6,16-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 with MolForge

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Related Compounds

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
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-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
1H-2,7-naphthyridine-2,4-diamine
CID 140532065
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
8-fluoro-5H-imidazo[5,1-a]isoindole
CID 118704528
N-(7,8-dihydro-6H-isoquinolin-5-ylidene)hydroxylamine
CID 135742182
1,3-dihydropyrrolo[3,4-c]pyridin-2-amine
CID 89418615
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
2-(5,6-dihydroimidazo[5,1-a][2,6]naphthyridin-3-yl)ethanamine
CID 96612045
4-(5-methyl-1,3-thiazol-2-yl)pyridin-3-amine
CID 82403303
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c(cn1)Cn1c-2c[n+]2c3ccncc3sc12.
What is the InChIKey of 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?
The InChIKey is YIRMRTNGRAZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4S/c1-3-15-5-9-7-17-12(10(1)9)8-18-11-2-4-16-6-13(11)19-14(17)18/h1-6,8H,7H2/q+1.
What are the key properties of 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?
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 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-1,6,16-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 is sourced from PubChem (CID 159322164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).