9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

C93H70N23OS+5 — CID 158614902

About 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (PubChem CID 158614902) has the molecular formula C93H70N23OS+5 and a molecular weight of 1560.83 g/mol. Its IUPAC name is 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• PubChem CID: 158614902
• Molecular Formula: C93H70N23OS+5
• Molecular Weight: 1560.83 g/mol
• Exact Mass: 1559.60
• IUPAC Name: 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3c4ccncc4n(-c4ccccc4)c31)Cc1ncccc1-2.Cn1c2cnccc2c2c1[n+](C)c1n2Cc2ncccc2-1.[2H]C([2H])([2H])n1c2cnccc2c2c1[n+](C)c1n2Cc2ncccc2-1.c1ccc(-n2c3[n+](c4c5ccncc5oc42)Cc2ncccc2-3)cc1.c1ccc(-n2c3[n+](c4c5ccncc5sc42)Cc2ncccc2-3)cc1
• InChI: InChI=1S/C21H16N5.C20H13N4O.C20H13N4S.2C16H14N5/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*1-2-5-13(6-3-1)24-19-14-7-4-9-22-16(14)12-23(19)18-15-8-10-21-11-17(15)25-20(18)24;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/h2-12H,13H2,1H3;2*1-11H,12H2;2*3-8H,9H2,1-2H3/q5*+1/i;;;1D3
• InChIKey: ZXUKULBCSYDLGZ-GSAFMDPUSA-N
• XLogP: 14.22
• TPSA: 200.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.83
LogP ≤ 5	14.22
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-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The IUPAC name of 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (CID 158614902) is 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

What is the SMILES notation for 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The canonical SMILES for 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is C[n+]1c2n(c3c4ccncc4n(-c4ccccc4)c31)Cc1ncccc1-2.Cn1c2cnccc2c2c1[n+](C)c1n2Cc2ncccc2-1.[2H]C([2H])([2H])n1c2cnccc2c2c1[n+](C)c1n2Cc2ncccc2-1.c1ccc(-n2c3[n+](c4c5ccncc5oc42)Cc2ncccc2-3)cc1.c1ccc(-n2c3[n+](c4c5ccncc5sc42)Cc2ncccc2-3)cc1.

What is the InChIKey of 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The InChIKey is ZXUKULBCSYDLGZ-GSAFMDPUSA-N. The full InChI is InChI=1S/C21H16N5.C20H13N4O.C20H13N4S.2C16H14N5/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*1-2-5-13(6-3-1)24-19-14-7-4-9-22-16(14)12-23(19)18-15-8-10-21-11-17(15)25-20(18)24;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/h2-12H,13H2,1H3;2*1-11H,12H2;2*3-8H,9H2,1-2H3/q5*+1/i;;;1D3;.

What are the key properties of 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene has a molecular weight of 1560.83 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-dimethyl-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-phenyl-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-(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-phenyl-9-oxa-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-6,11,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is sourced from PubChem (CID 158614902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).