5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene

C24H19N2S+ — CID 58113509

About 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene

5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene (PubChem CID 58113509) has the molecular formula C24H19N2S+ and a molecular weight of 367.50 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene
• PubChem CID: 58113509
• Molecular Formula: C24H19N2S+
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.13
• IUPAC Name: 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene
• SMILES: Cc1cccc(C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)sc1ccccc13
• InChI: InChI=1S/C24H19N2S/c1-15-6-5-7-16(2)23(15)26-11-10-25-14-17-12-22-20(13-19(17)24(25)26)18-8-3-4-9-21(18)27-22/h3-13H,14H2,1-2H3/q+1
• InChIKey: ADPIKOFKYKJMGG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 8.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene (CID 58113509) is 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene is Cc1cccc(C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)sc1ccccc13.

What is the InChIKey of 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?

The InChIKey is ADPIKOFKYKJMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2S/c1-15-6-5-7-16(2)23(15)26-11-10-25-14-17-12-22-20(13-19(17)24(25)26)18-8-3-4-9-21(18)27-22/h3-13H,14H2,1-2H3/q+1.

What are the key properties of 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?

5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene has a molecular weight of 367.50 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene is sourced from PubChem (CID 58113509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).