11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene

C83H61N18OS+5 — CID 159368237

About 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene

11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene (PubChem CID 159368237) has the molecular formula C83H61N18OS+5 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene
• PubChem CID: 159368237
• Molecular Formula: C83H61N18OS+5
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.52
• IUPAC Name: 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene
• SMILES: Cn1c2[n+](c3c1cn1ccncc31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3cn4cnccc4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4c2cn2ccncc42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2cn3ccncc3c21.c1ccc2c(c1)C[n+]1c-2sc2cn3ccncc3c21
• InChI: InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-2-7-16(8-3-1)25-19-14-23-11-10-22-12-18(23)20(19)24-13-15-6-4-5-9-17(15)21(24)25;1-18-14-10-19-7-6-17-8-13(19)15(14)20-9-11-4-2-3-5-12(11)16(18)20;1-18-15-13-6-7-17-10-19(13)9-14(15)20-8-11-4-2-3-5-12(11)16(18)20;2*1-2-4-11-10(3-1)8-18-14-12-7-16-5-6-17(12)9-13(14)19-15(11)18/h1-12,14H,13H2;2-8,10H,9H2,1H3;2-7,9-10H,8H2,1H3;2*1-7,9H,8H2/q5*+1/i;;1D3
• InChIKey: NEQXVXBHPTZMTC-WLFKTYQTSA-N
• XLogP: 13.14
• TPSA: 133.83 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.61
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene?

The IUPAC name of 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene (CID 159368237) is 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene.

What is the SMILES notation for 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene?

The canonical SMILES for 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene is Cn1c2[n+](c3c1cn1ccncc31)Cc1ccccc1-2.[2H]C([2H])([2H])[n+]1c2n(c3cn4cnccc4c31)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4c2cn2ccncc42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2cn3ccncc3c21.c1ccc2c(c1)C[n+]1c-2sc2cn3ccncc3c21.

What is the InChIKey of 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene?

The InChIKey is NEQXVXBHPTZMTC-WLFKTYQTSA-N. The full InChI is InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-2-7-16(8-3-1)25-19-14-23-11-10-22-12-18(23)20(19)24-13-15-6-4-5-9-17(15)21(24)25;1-18-14-10-19-7-6-17-8-13(19)15(14)20-9-11-4-2-3-5-12(11)16(18)20;1-18-15-13-6-7-17-10-19(13)9-14(15)20-8-11-4-2-3-5-12(11)16(18)20;2*1-2-4-11-10(3-1)8-18-14-12-7-16-5-6-17(12)9-13(14)19-15(11)18/h1-12,14H,13H2;2-8,10H,9H2,1H3;2-7,9-10H,8H2,1H3;2*1-7,9H,8H2/q5*+1/i;;1D3;;.

What are the key properties of 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene?

11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene has a molecular weight of 1361.61 g/mol, XLogP of 13.14, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-oxa-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-phenyl-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-thia-5,8-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene;11-(trideuteriomethyl)-1,4,6-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,5,7,9,11,13,15,17-octaene is sourced from PubChem (CID 159368237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).