11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

C21H14N3S+ — CID 158203878

About 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (PubChem CID 158203878) has the molecular formula C21H14N3S+ and a molecular weight of 340.43 g/mol. Its IUPAC name is 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• PubChem CID: 158203878
• Molecular Formula: C21H14N3S+
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.09
• IUPAC Name: 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• SMILES: c1ccc(-n2c3[n+](c4sc5ccccc5c42)Cc2ncccc2-3)cc1
• InChI: InChI=1S/C21H14N3S/c1-2-7-14(8-3-1)24-19-16-9-4-5-11-18(16)25-21(19)23-13-17-15(20(23)24)10-6-12-22-17/h1-12H,13H2/q+1
• InChIKey: XTPQKVYZABMGJE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The IUPAC name of 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (CID 158203878) is 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

What is the SMILES notation for 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The canonical SMILES for 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is c1ccc(-n2c3[n+](c4sc5ccccc5c42)Cc2ncccc2-3)cc1.

What is the InChIKey of 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The InChIKey is XTPQKVYZABMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3S/c1-2-7-14(8-3-1)24-19-16-9-4-5-11-18(16)25-21(19)23-13-17-15(20(23)24)10-6-12-22-17/h1-12H,13H2/q+1.

What are the key properties of 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene has a molecular weight of 340.43 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-3-thia-11,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is sourced from PubChem (CID 158203878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).