11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene

C14H11N6+ — CID 158998471

About 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene

11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene (PubChem CID 158998471) has the molecular formula C14H11N6+ and a molecular weight of 266.30 g/mol. Its IUPAC name is 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
• PubChem CID: 158998471
• Molecular Formula: C14H11N6+
• Molecular Weight: 266.30 g/mol
• Exact Mass: 266.12
• IUPAC Name: 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
• SMILES: [2H]C([2H])([2H])[n+]1c2n(c3nc4cccnn4c31)Cc1ncccc1-2
• InChI: InChI=1S/C14H11N6/c1-18-13-9-4-2-6-15-10(9)8-19(13)12-14(18)20-11(17-12)5-3-7-16-20/h2-7H,8H2,1H3/q+1/i1D3
• InChIKey: VYKOEIWXCJSDBX-FIBGUPNXSA-N
• XLogP: 0.93
• TPSA: 51.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.30
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The IUPAC name of 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene (CID 158998471) is 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene.

What is the SMILES notation for 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The canonical SMILES for 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene is [2H]C([2H])([2H])[n+]1c2n(c3nc4cccnn4c31)Cc1ncccc1-2.

What is the InChIKey of 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The InChIKey is VYKOEIWXCJSDBX-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H11N6/c1-18-13-9-4-2-6-15-10(9)8-19(13)12-14(18)20-11(17-12)5-3-7-16-20/h2-7H,8H2,1H3/q+1/i1D3.

What are the key properties of 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene has a molecular weight of 266.30 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(trideuteriomethyl)-1,3,8,9,17-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 158998471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).