3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene

C83H61N18OS+5 — CID 160625628

About 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene

3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene (PubChem CID 160625628) has the molecular formula C83H61N18OS+5 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene.

Molecular Properties

• Compound Name: 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene
• PubChem CID: 160625628
• Molecular Formula: C83H61N18OS+5
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.52
• IUPAC Name: 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene
• SMILES: C[n+]1c2ncccc2n2cc3n(c21)Cc1ccccc1-3.[2H]C([2H])([2H])[n+]1c2ncccc2n2cc3n(c21)Cc1ccccc1-3.c1ccc(-n2c3cccnc3[n+]3cn4c(c23)-c2ccccc2C4)cc1.c1ccc2c(c1)Cn1c[n+]3c(oc4cccnc43)c1-2.c1ccc2c(c1)Cn1c[n+]3c(sc4cccnc43)c1-2
• InChI: InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C15H10N3S/c1-2-8-16(9-3-1)25-18-11-6-12-22-20(18)24-14-23-13-15-7-4-5-10-17(15)19(23)21(24)25;2*1-18-15-13(7-4-8-17-15)20-10-14-12-6-3-2-5-11(12)9-19(14)16(18)20;2*1-2-5-11-10(4-1)8-17-9-18-14-12(6-3-7-16-14)19-15(18)13(11)17/h1-12,14H,13H2;2*2-8,10H,9H2,1H3;2*1-7,9H,8H2/q5*+1/i;1D3
• InChIKey: MTMXFEYOHQKRPB-IOWXISALSA-N
• XLogP: 13.14
• TPSA: 136.05 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 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene?

The IUPAC name of 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene (CID 160625628) is 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene.

What is the SMILES notation for 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene?

The canonical SMILES for 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene is C[n+]1c2ncccc2n2cc3n(c21)Cc1ccccc1-3.[2H]C([2H])([2H])[n+]1c2ncccc2n2cc3n(c21)Cc1ccccc1-3.c1ccc(-n2c3cccnc3[n+]3cn4c(c23)-c2ccccc2C4)cc1.c1ccc2c(c1)Cn1c[n+]3c(oc4cccnc43)c1-2.c1ccc2c(c1)Cn1c[n+]3c(sc4cccnc43)c1-2.

What is the InChIKey of 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene?

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

What are the key properties of 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene?

3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-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 3-methyl-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene;19-oxa-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-phenyl-10,14,19-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;19-thia-10,14-diaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,5,10-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13,15,17-octaene is sourced from PubChem (CID 160625628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).