9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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

C83H66N23OS+5 — CID 159915019

About 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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

9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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 (PubChem CID 159915019) has the molecular formula C83H66N23OS+5 and a molecular weight of 1445.74 g/mol. Its IUPAC name is 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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.

Molecular Properties

• Compound Name: 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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
• PubChem CID: 159915019
• Molecular Formula: C83H66N23OS+5
• Molecular Weight: 1445.74 g/mol
• Exact Mass: 1444.63
• IUPAC Name: 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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
• SMILES: C[n+]1c2n(c3c4ccncc4oc31)Cc1ncccc1-2.C[n+]1c2n(c3c4ccncc4sc31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccncc4n(-c4ccccc4)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccncc4n(C)c31)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2cnccc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ncccc2-1
• InChI: InChI=1S/C21H16N5.2C16H14N5.C15H11N4O.C15H11N4S/c1-24-20-15-8-5-10-23-17(15)13-25(20)19-16-9-11-22-12-18(16)26(21(19)24)14-6-3-2-4-7-14;2*1-19-13-8-17-7-5-11(13)14-16(19)20(2)15-10-4-3-6-18-12(10)9-21(14)15;2*1-18-14-9-3-2-5-17-11(9)8-19(14)13-10-4-6-16-7-12(10)20-15(13)18/h2-12H,13H2,1H3;2*3-8H,9H2,1-2H3;2*2-7H,8H2,1H3/q5*+1/i1D3;1D3,2D3;2D3
• InChIKey: IBSYJVSAKDHCQI-GOHMRTNHSA-N
• XLogP: 11.31
• TPSA: 200.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.74
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)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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?

The IUPAC name of 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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 (CID 159915019) is 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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.

What is the SMILES notation for 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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?

The canonical SMILES for 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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 is C[n+]1c2n(c3c4ccncc4oc31)Cc1ncccc1-2.C[n+]1c2n(c3c4ccncc4sc31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccncc4n(-c4ccccc4)c31)Cc1ncccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccncc4n(C)c31)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2cnccc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2ncccc2-1.

What is the InChIKey of 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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?

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

What are the key properties of 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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?

9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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 has a molecular weight of 1445.74 g/mol, XLogP of 11.31, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-bis(trideuteriomethyl)-1,6,9,17-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-oxa-1,6,17-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;11-methyl-9-thia-1,6,17-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)-1,6,9,17-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)-1,6,9,17-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 is sourced from PubChem (CID 159915019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).