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

C22H17N4+ — CID 160585246

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

3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 160585246) has the molecular formula C22H17N4+ and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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: 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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: 160585246
• Molecular Formula: C22H17N4+
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.16
• IUPAC Name: 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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: [2H]C([2H])([2H])n1c2[n+](c3c1c1ccccc1n3-c1ccccc1)Cc1cccnc1-2
• InChI: InChI=1S/C22H17N4/c1-24-20-17-11-5-6-12-18(17)26(16-9-3-2-4-10-16)22(20)25-14-15-8-7-13-23-19(15)21(24)25/h2-13H,14H2,1H3/q+1/i1D3
• InChIKey: GFMCDJCDLSODSE-FIBGUPNXSA-N
• XLogP: 3.83
• TPSA: 26.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	3.83
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 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 160585246) is 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 [2H]C([2H])([2H])n1c2[n+](c3c1c1ccccc1n3-c1ccccc1)Cc1cccnc1-2.

What is the InChIKey of 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 GFMCDJCDLSODSE-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H17N4/c1-24-20-17-11-5-6-12-18(17)26(16-9-3-2-4-10-16)22(20)25-14-15-8-7-13-23-19(15)21(24)25/h2-13H,14H2,1H3/q+1/i1D3.

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

3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 340.42 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-11-(trideuteriomethyl)-3,11,14-triaza-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 160585246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).