9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene

C83H66N23OS+5 — CID 159031619

About 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene

9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (PubChem CID 159031619) has the molecular formula C83H66N23OS+5 and a molecular weight of 1448.76 g/mol. Its IUPAC name is 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
• PubChem CID: 159031619
• Molecular Formula: C83H66N23OS+5
• Molecular Weight: 1448.76 g/mol
• Exact Mass: 1447.65
• IUPAC Name: 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3c4ncccc4sc31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4n(-c4ccccc4)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4n(C)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4oc31)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2cccnc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ncccc2-1
• InChI: InChI=1S/C21H16N5.2C16H14N5.C15H11N4O.C15H11N4S/c1-24-20-15-9-5-11-22-16(15)13-25(20)19-18-17(10-6-12-23-18)26(21(19)24)14-7-3-2-4-8-14;2*1-19-12-6-4-8-18-13(12)14-16(19)20(2)15-10-5-3-7-17-11(10)9-21(14)15;2*1-18-14-9-4-2-6-16-10(9)8-19(14)13-12-11(20-15(13)18)5-3-7-17-12/h2-12H,13H2,1H3;2*3-8H,9H2,1-2H3;2*2-7H,8H2,1H3/q5*+1/i1D3;1D3,2D3;2D3;1D3
• InChIKey: IXWCJCMSYNHHLP-ZLYQIXHPSA-N
• XLogP: 11.31
• TPSA: 200.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.76
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The IUPAC name of 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (CID 159031619) is 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.

What is the SMILES notation for 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The canonical SMILES for 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is C[n+]1c2n(c3c4ncccc4sc31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4n(-c4ccccc4)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4n(C)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ncccc4oc31)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2cccnc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ncccc2-1.

What is the InChIKey of 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

The InChIKey is IXWCJCMSYNHHLP-ZLYQIXHPSA-N. The full InChI is InChI=1S/C21H16N5.2C16H14N5.C15H11N4O.C15H11N4S/c1-24-20-15-9-5-11-22-16(15)13-25(20)19-18-17(10-6-12-23-18)26(21(19)24)14-7-3-2-4-8-14;2*1-19-12-6-4-8-18-13(12)14-16(19)20(2)15-10-5-3-7-17-11(10)9-21(14)15;2*1-18-14-9-4-2-6-16-10(9)8-19(14)13-12-11(20-15(13)18)5-3-7-17-12/h2-12H,13H2,1H3;2*3-8H,9H2,1-2H3;2*2-7H,8H2,1H3/q5*+1/i1D3;1D3,2D3;2D3;1D3;.

What are the key properties of 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?

9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene has a molecular weight of 1448.76 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-bis(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-methyl-9-thia-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-methyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,4,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,4,17-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is sourced from PubChem (CID 159031619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).