11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C83H61N18OS+5 — CID 158224773

About 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 158224773) has the molecular formula C83H61N18OS+5 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• PubChem CID: 158224773
• Molecular Formula: C83H61N18OS+5
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.52
• IUPAC Name: 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• SMILES: C[n+]1c2n(c3cc4cnccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1cc1cnccn12.c1ccc2c(c1)C[n+]1c-2sc2c1cc1cnccn12
• InChI: InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-2-7-16(8-3-1)25-20-18-9-5-4-6-15(18)14-24(20)19-12-17-13-22-10-11-23(17)21(19)25;1-18-15-13-5-3-2-4-11(13)10-20(15)14-8-12-9-17-6-7-19(12)16(14)18;1-18-14-8-12-6-7-17-10-20(12)16(14)19-9-11-4-2-3-5-13(11)15(18)19;2*1-2-4-12-10(3-1)9-18-13-7-11-8-16-5-6-17(11)15(13)19-14(12)18/h1-13H,14H2;2-9H,10H2,1H3;2-8,10H,9H2,1H3;2*1-8H,9H2/q5*+1/i;;1D3
• InChIKey: MANKJRNFBIMFOB-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-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The IUPAC name of 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 158224773) is 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

What is the SMILES notation for 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

The canonical SMILES for 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is C[n+]1c2n(c3cc4cnccn4c31)Cc1ccccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1ccccc1-2.c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c1cc1cnccn12.c1ccc2c(c1)C[n+]1c-2sc2c1cc1cnccn12.

What is the InChIKey of 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

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

What are the key properties of 11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?

11-methyl-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-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-1,6,9-triaza-11-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),3,5,7,11,13,15,17-octaene;11-oxa-6,9-diaza-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-6,9,11-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-thia-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene;11-(trideuteriomethyl)-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 158224773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).