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

C79H57N22OS+5 — CID 157096153

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

11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene (PubChem CID 157096153) has the molecular formula C79H57N22OS+5 and a molecular weight of 1365.56 g/mol. Its IUPAC name is 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene
• PubChem CID: 157096153
• Molecular Formula: C79H57N22OS+5
• Molecular Weight: 1365.56 g/mol
• Exact Mass: 1364.50
• IUPAC Name: 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene
• SMILES: C[n+]1c2n(c3nc4ncccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4ncccn4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4nc5ncccn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1nc1ncccn12.c1ccc2c(c1)C[n+]1c-2sc2c3cccnn3cc21
• InChI: InChI=1S/C20H14N5.2C15H12N5.C15H10N3S.C14H9N4O/c1-2-8-15(9-3-1)25-18-16-10-5-4-7-14(16)13-24(18)17-19(25)23-12-6-11-21-20(23)22-17;2*1-18-13-11-6-3-2-5-10(11)9-20(13)12-14(18)19-8-4-7-16-15(19)17-12;1-2-5-11-10(4-1)8-17-13-9-18-12(6-3-7-16-18)14(13)19-15(11)17;1-2-5-10-9(4-1)8-18-11-13(19-12(10)18)17-7-3-6-15-14(17)16-11/h1-12H,13H2;2*2-8H,9H2,1H3;1-7,9H,8H2;1-7H,8H2/q5*+1/i;1D3
• InChIKey: WXNZDEKDOMVZNQ-IOWXISALSA-N
• XLogP: 10.72
• TPSA: 185.39 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.56
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene (CID 157096153) is 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene.

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

The canonical SMILES for 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene is C[n+]1c2n(c3nc4ncccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4ncccn4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4nc5ncccn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1nc1ncccn12.c1ccc2c(c1)C[n+]1c-2sc2c3cccnn3cc21.

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

The InChIKey is WXNZDEKDOMVZNQ-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C15H10N3S.C14H9N4O/c1-2-8-15(9-3-1)25-18-16-10-5-4-7-14(16)13-24(18)17-19(25)23-12-6-11-21-20(23)22-17;2*1-18-13-11-6-3-2-5-10(11)9-20(13)12-14(18)19-8-4-7-16-15(19)17-12;1-2-5-11-10(4-1)8-17-13-9-18-12(6-3-7-16-18)14(13)19-15(11)17;1-2-5-10-9(4-1)8-18-11-13(19-12(10)18)17-7-3-6-15-14(17)16-11/h1-12H,13H2;2*2-8H,9H2,1H3;1-7,9H,8H2;1-7H,8H2/q5*+1/i;1D3;;;.

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

11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene has a molecular weight of 1365.56 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-3,5,9-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-phenyl-3,5,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-thia-4,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,5,7,9,13,15,17-octaene;11-(trideuteriomethyl)-1,3,5,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene is sourced from PubChem (CID 157096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).