11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene

C73H51N28OS+5 — CID 157167453

About 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene

11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene (PubChem CID 157167453) has the molecular formula C73H51N28OS+5 and a molecular weight of 1371.49 g/mol. Its IUPAC name is 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
• PubChem CID: 157167453
• Molecular Formula: C73H51N28OS+5
• Molecular Weight: 1371.49 g/mol
• Exact Mass: 1370.47
• IUPAC Name: 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene
• SMILES: C[n+]1c2n(c3nc4cccnn4c31)Cc1cccnc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4cccnn4c31)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4nc5cccnn5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c1nc1cccnn12.c1cnc2c(c1)C[n+]1c-2sc2c1nc1cccnn12
• InChI: InChI=1S/C19H13N6.2C14H11N6.C13H8N5O.C13H8N5S/c1-2-7-14(8-3-1)24-18-16-13(6-4-10-20-16)12-23(18)17-19(24)25-15(22-17)9-5-11-21-25;2*1-18-13-11-9(4-2-6-15-11)8-19(13)12-14(18)20-10(17-12)5-3-7-16-20;2*1-3-8-7-17-11-13(19-12(17)10(8)14-5-1)18-9(16-11)4-2-6-15-18/h1-11H,12H2;2*2-7H,8H2,1H3;2*1-6H,7H2/q5*+1/i;1D3
• InChIKey: OVWVDZCSNMLFDY-IOWXISALSA-N
• XLogP: 7.09
• TPSA: 262.73 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.49
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The IUPAC name of 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene (CID 157167453) is 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene.

What is the SMILES notation for 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The canonical SMILES for 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene is C[n+]1c2n(c3nc4cccnn4c31)Cc1cccnc1-2.[2H]C([2H])([2H])[n+]1c2n(c3nc4cccnn4c31)Cc1cccnc1-2.c1ccc(-n2c3[n+](c4nc5cccnn5c42)Cc2cccnc2-3)cc1.c1cnc2c(c1)C[n+]1c-2oc2c1nc1cccnn12.c1cnc2c(c1)C[n+]1c-2sc2c1nc1cccnn12.

What is the InChIKey of 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

The InChIKey is OVWVDZCSNMLFDY-IOWXISALSA-N. The full InChI is InChI=1S/C19H13N6.2C14H11N6.C13H8N5O.C13H8N5S/c1-2-7-14(8-3-1)24-18-16-13(6-4-10-20-16)12-23(18)17-19(24)25-15(22-17)9-5-11-21-25;2*1-18-13-11-9(4-2-6-15-11)8-19(13)12-14(18)20-10(17-12)5-3-7-16-20;2*1-3-8-7-17-11-13(19-12(17)10(8)14-5-1)18-9(16-11)4-2-6-15-18/h1-11H,12H2;2*2-7H,8H2,1H3;2*1-6H,7H2/q5*+1/i;1D3;;;.

What are the key properties of 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene?

11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene has a molecular weight of 1371.49 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-1,3,8,9,14-pentaza-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-3,8,9,14-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-phenyl-3,8,9,11,14-pentaza-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-3,8,9,14-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-(trideuteriomethyl)-1,3,8,9,14-pentaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 157167453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).