11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene

C22H16N3+ — CID 161141063

About 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene

11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene (PubChem CID 161141063) has the molecular formula C22H16N3+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
• PubChem CID: 161141063
• Molecular Formula: C22H16N3+
• Molecular Weight: 322.39 g/mol
• Exact Mass: 322.13
• IUPAC Name: 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
• SMILES: c1ccc(-n2c3[n+](c4cc5ccccn5c42)Cc2ccccc2-3)cc1
• InChI: InChI=1S/C22H16N3/c1-2-9-17(10-3-1)25-21-19-12-5-4-8-16(19)15-24(21)20-14-18-11-6-7-13-23(18)22(20)25/h1-14H,15H2/q+1
• InChIKey: QSSXQYWKVYHKKJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 13.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.39
LogP ≤ 5	4.20
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 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene?

The IUPAC name of 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene (CID 161141063) is 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene.

What is the SMILES notation for 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene?

The canonical SMILES for 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene is c1ccc(-n2c3[n+](c4cc5ccccn5c42)Cc2ccccc2-3)cc1.

What is the InChIKey of 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene?

The InChIKey is QSSXQYWKVYHKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N3/c1-2-9-17(10-3-1)25-21-19-12-5-4-8-16(19)15-24(21)20-14-18-11-6-7-13-23(18)22(20)25/h1-14H,15H2/q+1.

What are the key properties of 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene?

11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene has a molecular weight of 322.39 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene is sourced from PubChem (CID 161141063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).