11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

C78H56N23OS+5 — CID 159280424

About 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (PubChem CID 159280424) has the molecular formula C78H56N23OS+5 and a molecular weight of 1366.55 g/mol. Its IUPAC name is 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• PubChem CID: 159280424
• Molecular Formula: C78H56N23OS+5
• Molecular Weight: 1366.55 g/mol
• Exact Mass: 1365.49
• IUPAC Name: 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3cc4cnccn4c31)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c1cc1cnccn12.c1cnc2c(c1)C[n+]1c-2sc2c1cc1cnccn12
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-6-15(7-3-1)25-19-17(11-16-12-21-9-10-23(16)19)24-13-14-5-4-8-22-18(14)20(24)25;1-18-12-7-11-4-6-16-9-20(11)14(12)19-8-10-3-2-5-17-13(10)15(18)19;1-18-14-12(7-11-8-16-5-6-19(11)14)20-9-10-3-2-4-17-13(10)15(18)20;2*1-2-9-8-18-11-6-10-7-15-4-5-17(10)13(11)19-14(18)12(9)16-3-1/h1-12H,13H2;2-7,9H,8H2,1H3;2-8H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3
• InChIKey: WGMLCIQXZKTSPI-IOWXISALSA-N
• XLogP: 10.12
• TPSA: 198.28 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.55
LogP ≤ 5	10.12
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 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The IUPAC name of 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (CID 159280424) is 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

What is the SMILES notation for 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The canonical SMILES for 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is C[n+]1c2n(c3cc4cnccn4c31)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c1cc1cnccn12.c1cnc2c(c1)C[n+]1c-2sc2c1cc1cnccn12.

What is the InChIKey of 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The InChIKey is WGMLCIQXZKTSPI-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-6-15(7-3-1)25-19-17(11-16-12-21-9-10-23(16)19)24-13-14-5-4-8-22-18(14)20(24)25;1-18-12-7-11-4-6-16-9-20(11)14(12)19-8-10-3-2-5-17-13(10)15(18)19;1-18-14-12(7-11-8-16-5-6-19(11)14)20-9-10-3-2-4-17-13(10)15(18)20;2*1-2-9-8-18-11-6-10-7-15-4-5-17(10)13(11)19-14(18)12(9)16-3-1/h1-12H,13H2;2-7,9H,8H2,1H3;2-8H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3;;;.

What are the key properties of 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene has a molecular weight of 1366.55 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-1,6,9,14-tetraza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-oxa-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-phenyl-6,9,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-thia-6,9,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is sourced from PubChem (CID 159280424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).