13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C81H59N20OS+5 — CID 158474478

About 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 158474478) has the molecular formula C81H59N20OS+5 and a molecular weight of 1363.59 g/mol. Its IUPAC name is 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• PubChem CID: 158474478
• Molecular Formula: C81H59N20OS+5
• Molecular Weight: 1363.59 g/mol
• Exact Mass: 1362.51
• IUPAC Name: 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• SMILES: Cn1c2cccnc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2cccnc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3cccnc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1ccc2c(c1)C[n+]1c-2oc2nc3cnccn3c21.c1ccc2c(c1)C[n+]1c-2sc2nc3cnccn3c21
• InChI: InChI=1S/C21H15N4.2C16H13N4.C14H9N4O.C14H9N4S/c1-2-8-16(9-3-1)24-18-11-6-12-22-20(18)25-19(24)14-23-13-15-7-4-5-10-17(15)21(23)25;2*1-18-13-7-4-8-17-15(13)20-14(18)10-19-9-11-5-2-3-6-12(11)16(19)20;2*1-2-4-10-9(3-1)8-18-13-12(19-14(10)18)16-11-7-15-5-6-17(11)13/h1-12,14H,13H2;2*2-8,10H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3
• InChIKey: XURQXURELHBHRW-IOWXISALSA-N
• XLogP: 11.93
• TPSA: 159.61 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.59
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 158474478) is 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is Cn1c2cccnc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2cccnc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3cccnc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1ccc2c(c1)C[n+]1c-2oc2nc3cnccn3c21.c1ccc2c(c1)C[n+]1c-2sc2nc3cnccn3c21.

What is the InChIKey of 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is XURQXURELHBHRW-IOWXISALSA-N. The full InChI is InChI=1S/C21H15N4.2C16H13N4.C14H9N4O.C14H9N4S/c1-2-8-16(9-3-1)24-18-11-6-12-22-20(18)25-19(24)14-23-13-15-7-4-5-10-17(15)21(23)25;2*1-18-13-7-4-8-17-15(13)20-14(18)10-19-9-11-5-2-3-6-12(11)16(19)20;2*1-2-4-10-9(3-1)8-18-13-12(19-14(10)18)16-11-7-15-5-6-17(11)13/h1-12,14H,13H2;2*2-8,10H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3;;;.

What are the key properties of 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 1363.59 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-oxa-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-phenyl-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;11-thia-3,6,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;13-(trideuteriomethyl)-1,13,18-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 158474478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).