11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C91H72N13OS+5 — CID 161105137

About 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 161105137) has the molecular formula C91H72N13OS+5 and a molecular weight of 1407.81 g/mol. Its IUPAC name is 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• PubChem CID: 161105137
• Molecular Formula: C91H72N13OS+5
• Molecular Weight: 1407.81 g/mol
• Exact Mass: 1406.64
• IUPAC Name: 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• SMILES: C[n+]1c2n(c3cc4ccccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3cc4ccccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1c1ccccc1n3-c1ccccc1)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3oc4ccccc4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3sc4ccccc4c31)Cc1ccccc1-2
• InChI: InChI=1S/C23H18N3.2C17H14N3.C17H13N2O.C17H13N2S/c1-24-21-19-13-7-8-14-20(19)26(17-10-3-2-4-11-17)23(21)25-15-16-9-5-6-12-18(16)22(24)25;2*1-18-16-14-8-3-2-6-12(14)11-20(16)15-10-13-7-4-5-9-19(13)17(15)18;2*1-18-15-13-8-4-5-9-14(13)20-17(15)19-10-11-6-2-3-7-12(11)16(18)19/h2-14H,15H2,1H3;2*2-10H,11H2,1H3;2*2-9H,10H2,1H3/q5*+1/i2*1D3;;2*1D3
• InChIKey: KGSCYSUALFTRTH-RUQYMAIISA-N
• XLogP: 16.88
• TPSA: 70.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.81
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The IUPAC name of 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 161105137) is 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

What is the SMILES notation for 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The canonical SMILES for 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is C[n+]1c2n(c3cc4ccccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3cc4ccccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1c1ccccc1n3-c1ccccc1)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3oc4ccccc4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3sc4ccccc4c31)Cc1ccccc1-2.

What is the InChIKey of 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The InChIKey is KGSCYSUALFTRTH-RUQYMAIISA-N. The full InChI is InChI=1S/C23H18N3.2C17H14N3.C17H13N2O.C17H13N2S/c1-24-21-19-13-7-8-14-20(19)26(17-10-3-2-4-11-17)23(21)25-15-16-9-5-6-12-18(16)22(24)25;2*1-18-16-14-8-3-2-6-12(14)11-20(16)15-10-13-7-4-5-9-19(13)17(15)18;2*1-18-15-13-8-4-5-9-14(13)20-17(15)19-10-11-6-2-3-7-12(11)16(18)19/h2-14H,15H2,1H3;2*2-10H,11H2,1H3;2*2-9H,10H2,1H3/q5*+1/i2*1D3;;2*1D3.

What are the key properties of 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 1407.81 g/mol, XLogP of 16.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;3-phenyl-11-(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-1,9-diaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-(trideuteriomethyl)-3-oxa-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-3-thia-11-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 161105137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).