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

C16H12N3O+ — CID 160585243

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

11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 160585243) has the molecular formula C16H12N3O+ and a molecular weight of 265.31 g/mol. Its IUPAC name is 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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: 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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: 160585243
• Molecular Formula: C16H12N3O+
• Molecular Weight: 265.31 g/mol
• Exact Mass: 265.12
• IUPAC Name: 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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+](c3oc4ccccc4c31)Cc1cccnc1-2
• InChI: InChI=1S/C16H12N3O/c1-18-14-11-6-2-3-7-12(11)20-16(14)19-9-10-5-4-8-17-13(10)15(18)19/h2-8H,9H2,1H3/q+1/i1D3
• InChIKey: KRIWXIZYRZPDJJ-FIBGUPNXSA-N
• XLogP: 2.64
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.31
LogP ≤ 5	2.64
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)-3-oxa-11,14-diaza-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 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 160585243) is 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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+](c3oc4ccccc4c31)Cc1cccnc1-2.

What is the InChIKey of 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 KRIWXIZYRZPDJJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H12N3O/c1-18-14-11-6-2-3-7-12(11)20-16(14)19-9-10-5-4-8-17-13(10)15(18)19/h2-8H,9H2,1H3/q+1/i1D3.

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

11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 265.31 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(trideuteriomethyl)-3-oxa-11,14-diaza-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 160585243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).