9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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

C67H52N18OS+4 — CID 158394028

About 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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 158394028) has the molecular formula C67H52N18OS+4 and a molecular weight of 1163.38 g/mol. Its IUPAC name is 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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: 158394028
• Molecular Formula: C67H52N18OS+4
• Molecular Weight: 1163.38 g/mol
• Exact Mass: 1162.46
• IUPAC Name: 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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(c3c4ncccc4n(-c4ccccc4)c31)Cc1cccnc1-2.C[n+]1c2n(c3c4ncccc4oc31)Cc1cccnc1-2.C[n+]1c2n(c3c4ncccc4sc31)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2cccnc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2cccnc2-1
• InChI: InChI=1S/C21H16N5.C16H14N5.C15H11N4O.C15H11N4S/c1-24-20-17-14(7-5-11-22-17)13-25(20)19-18-16(10-6-12-23-18)26(21(19)24)15-8-3-2-4-9-15;1-19-11-6-4-8-18-13(11)14-16(19)20(2)15-12-10(9-21(14)15)5-3-7-17-12;2*1-18-14-11-9(4-2-6-16-11)8-19(14)13-12-10(20-15(13)18)5-3-7-17-12/h2-12H,13H2,1H3;3-8H,9H2,1-2H3;2*2-7H,8H2,1H3/q4*+1/i;1D3,2D3
• InChIKey: JWQIEVBVRWVTFH-WPLHIYNZSA-N
• XLogP: 9.53
• TPSA: 161.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.38
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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 158394028) is 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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(c3c4ncccc4n(-c4ccccc4)c31)Cc1cccnc1-2.C[n+]1c2n(c3c4ncccc4oc31)Cc1cccnc1-2.C[n+]1c2n(c3c4ncccc4sc31)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2cccnc2c2c1[n+](C([2H])([2H])[2H])c1n2Cc2cccnc2-1.

What is the InChIKey of 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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 JWQIEVBVRWVTFH-WPLHIYNZSA-N. The full InChI is InChI=1S/C21H16N5.C16H14N5.C15H11N4O.C15H11N4S/c1-24-20-17-14(7-5-11-22-17)13-25(20)19-18-16(10-6-12-23-18)26(21(19)24)15-8-3-2-4-9-15;1-19-11-6-4-8-18-13(11)14-16(19)20(2)15-12-10(9-21(14)15)5-3-7-17-12;2*1-18-14-11-9(4-2-6-16-11)8-19(14)13-12-10(20-15(13)18)5-3-7-17-12/h2-12H,13H2,1H3;3-8H,9H2,1-2H3;2*2-7H,8H2,1H3/q4*+1/i;1D3,2D3;;.

What are the key properties of 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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 1163.38 g/mol, XLogP of 9.53, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-bis(trideuteriomethyl)-1,4,9,14-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-1,4,14-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-phenyl-1,4,9,14-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-1,4,14-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 158394028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).