4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C16H14N3S+ — CID 166570668

IUPAC4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCc1ccccc1-c1n2c(c[n+]1C)sc1ncccc12
InChIInChI=1S/C16H14N3S/c1-11-6-3-4-7-12(11)16-18(2)10-14-19(16)13-8-5-9-17-15(13)20-14/h3-10H,1-2H3/q+1
InChIKeyZENKQEHQUWNYOU-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.35
Rot. Bonds1

About 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 166570668) has the molecular formula C16H14N3S+ and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID166570668
Molecular FormulaC16H14N3S+
Molecular Weight280.38 g/mol
Exact Mass280.09
IUPAC Name4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCc1ccccc1-c1n2c(c[n+]1C)sc1ncccc12
InChIInChI=1S/C16H14N3S/c1-11-6-3-4-7-12(11)16-18(2)10-14-19(16)13-8-5-9-17-15(13)20-14/h3-10H,1-2H3/q+1
InChIKeyZENKQEHQUWNYOU-UHFFFAOYSA-N
XLogP3.35
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene with MolForge

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Related Compounds

2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570732
3-(2-methylphenyl)-7-phenyl-2,4,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene;19-methyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;13-oxa-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-thia-1,15-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;19-(trideuteriomethyl)-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene
CID 159249677
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane;tris(yttrium)
CID 158292360
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
CID 172534817
2-(2-methylphenyl)pyridine
CID 144596153
3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylpyridine;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-5-methylpyrimidine;5-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyrimidine;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane
CID 162214427
3-(2-methylphenyl)pyridine-2-carboxamide
CID 174495640
3-(2-methylphenyl)-2-propan-2-ylpyridine
CID 90162287
2,3,5-tris(2-methylphenyl)-1H-tetrazol-1-ium chloride
CID 87777720
3-methyl-2-(2-methylphenyl)-1-phenylimidazo[4,5-b]pyrazin-3-ium
CID 162494344
14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 140871431

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 166570668) is 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is Cc1ccccc1-c1n2c(c[n+]1C)sc1ncccc12.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is ZENKQEHQUWNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3S/c1-11-6-3-4-7-12(11)16-18(2)10-14-19(16)13-8-5-9-17-15(13)20-14/h3-10H,1-2H3/q+1.
What are the key properties of 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 280.38 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 166570668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).