11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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 157414207

About 11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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 157414207) has the molecular formula C79H57N22OS+5 and a molecular weight of 1365.56 g/mol. Its IUPAC name is 11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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: 157414207
• Molecular Formula: C79H57N22OS+5
• Molecular Weight: 1365.56 g/mol
• Exact Mass: 1364.50
• IUPAC Name: 11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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(c3nc4ccncn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4ccncn4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4nc5ccncn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1nc1ccncn12.c1ccc2c(c1)C[n+]1c-2sc2c3cnccn3cc21
• InChI: InChI=1S/C20H14N5.2C15H12N5.C15H10N3S.C14H9N4O/c1-2-7-15(8-3-1)25-19-16-9-5-4-6-14(16)12-23(19)18-20(25)24-13-21-11-10-17(24)22-18;2*1-18-14-11-5-3-2-4-10(11)8-19(14)13-15(18)20-9-16-7-6-12(20)17-13;1-2-4-11-10(3-1)8-18-13-9-17-6-5-16-7-12(17)14(13)19-15(11)18;1-2-4-10-9(3-1)7-17-12-14(19-13(10)17)18-8-15-6-5-11(18)16-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-7,9H,8H2;1-6,8H,7H2/q5*+1/i;1D3
• InChIKey: NJFNLORKWQOISF-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene (CID 157414207) is 11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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(c3nc4ccncn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4ccncn4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4nc5ccncn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1nc1ccncn12.c1ccc2c(c1)C[n+]1c-2sc2c3cnccn3cc21.

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

What are the key properties of 11-methyl-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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-1,3,7,9-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-3,7,9-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-3,7,9,11-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-4,7-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)-1,3,7,9-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 157414207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).