3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C16H14N5+ — CID 160771684

About 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 160771684) has the molecular formula C16H14N5+ and a molecular weight of 282.36 g/mol. Its IUPAC name is 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• PubChem CID: 160771684
• Molecular Formula: C16H14N5+
• Molecular Weight: 282.36 g/mol
• Exact Mass: 282.16
• IUPAC Name: 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• SMILES: [2H]C([2H])([2H])n1c2[n+](c3c1c1cnccc1n3C([2H])([2H])[2H])Cc1ccncc1-2
• InChI: InChI=1S/C16H14N5/c1-19-13-4-6-18-8-12(13)14-16(19)21-9-10-3-5-17-7-11(10)15(21)20(14)2/h3-8H,9H2,1-2H3/q+1/i1D3,2D3
• InChIKey: FWNIKBLNWDHAAS-WFGJKAKNSA-N
• XLogP: 1.78
• TPSA: 39.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.36
LogP ≤ 5	1.78
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 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The IUPAC name of 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 160771684) is 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

What is the SMILES notation for 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The canonical SMILES for 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is [2H]C([2H])([2H])n1c2[n+](c3c1c1cnccc1n3C([2H])([2H])[2H])Cc1ccncc1-2.

What is the InChIKey of 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The InChIKey is FWNIKBLNWDHAAS-WFGJKAKNSA-N. The full InChI is InChI=1S/C16H14N5/c1-19-13-4-6-18-8-12(13)14-16(19)21-9-10-3-5-17-7-11(10)15(21)20(14)2/h3-8H,9H2,1-2H3/q+1/i1D3,2D3.

What are the key properties of 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 282.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 160771684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).