11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene

C21H16N5+ — CID 159361019

About 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene

11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (PubChem CID 159361019) has the molecular formula C21H16N5+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
• PubChem CID: 159361019
• Molecular Formula: C21H16N5+
• Molecular Weight: 338.39 g/mol
• Exact Mass: 338.14
• IUPAC Name: 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3c4cccnc4n(-c4ccccc4)c31)Cc1ncccc1-2
• InChI: InChI=1S/C21H16N5/c1-24-20-15-9-5-11-22-17(15)13-25(20)18-16-10-6-12-23-19(16)26(21(18)24)14-7-3-2-4-8-14/h2-12H,13H2,1H3/q+1
• InChIKey: FNVJZGPONDQHKE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 39.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.39
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The IUPAC name of 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (CID 159361019) is 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.

What is the SMILES notation for 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The canonical SMILES for 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is C[n+]1c2n(c3c4cccnc4n(-c4ccccc4)c31)Cc1ncccc1-2.

What is the InChIKey of 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The InChIKey is FNVJZGPONDQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N5/c1-24-20-15-9-5-11-22-17(15)13-25(20)18-16-10-6-12-23-19(16)26(21(18)24)14-7-3-2-4-8-14/h2-12H,13H2,1H3/q+1.

What are the key properties of 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene has a molecular weight of 338.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is sourced from PubChem (CID 159361019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).