11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene

C16H13N4+ — CID 158837910

About 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene

11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene (PubChem CID 158837910) has the molecular formula C16H13N4+ and a molecular weight of 264.33 g/mol. Its IUPAC name is 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
• PubChem CID: 158837910
• Molecular Formula: C16H13N4+
• Molecular Weight: 264.33 g/mol
• Exact Mass: 264.13
• IUPAC Name: 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene
• SMILES: [2H]C([2H])([2H])[n+]1c2n(c3cn4ccccc4c31)Cc1cccnc1-2
• InChI: InChI=1S/C16H13N4/c1-18-15-12-6-2-3-8-19(12)10-13(15)20-9-11-5-4-7-17-14(11)16(18)20/h2-8,10H,9H2,1H3/q+1/i1D3
• InChIKey: MIQIPURZRXMETG-FIBGUPNXSA-N
• XLogP: 2.14
• TPSA: 26.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.33
LogP ≤ 5	2.14
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-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The IUPAC name of 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene (CID 158837910) is 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene.

What is the SMILES notation for 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The canonical SMILES for 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene is [2H]C([2H])([2H])[n+]1c2n(c3cn4ccccc4c31)Cc1cccnc1-2.

What is the InChIKey of 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

The InChIKey is MIQIPURZRXMETG-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H13N4/c1-18-15-12-6-2-3-8-19(12)10-13(15)20-9-11-5-4-7-17-14(11)16(18)20/h2-8,10H,9H2,1H3/q+1/i1D3.

What are the key properties of 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene?

11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene has a molecular weight of 264.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(trideuteriomethyl)-1,4,14-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13(18),14,16-octaene is sourced from PubChem (CID 158837910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).