13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C82H60N19OS+5 — CID 160634966

About 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 160634966) has the molecular formula C82H60N19OS+5 and a molecular weight of 1362.60 g/mol. Its IUPAC name is 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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: 160634966
• Molecular Formula: C82H60N19OS+5
• Molecular Weight: 1362.60 g/mol
• Exact Mass: 1361.51
• IUPAC Name: 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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: Cn1c2cnccc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2cnccc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3cnccc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1ccc2c(c1)C[n+]1c-2sc2nc3cccnn3c21.c1ccc2c(c1)C[n+]1cc3oc4cnccc4n3c1-2
• InChI: InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C14H9N4S/c1-2-7-16(8-3-1)24-19-12-22-11-10-18(19)25-20(24)14-23-13-15-6-4-5-9-17(15)21(23)25;2*1-18-14-8-17-7-6-13(14)20-15(18)10-19-9-11-4-2-3-5-12(11)16(19)20;1-2-4-11-10(3-1)8-17-9-14-18(15(11)17)12-5-6-16-7-13(12)19-14;1-2-5-10-9(4-1)8-17-13-12(19-14(10)17)16-11-6-3-7-15-18(11)13/h1-12,14H,13H2;2*2-8,10H,9H2,1H3;1-7,9H,8H2;1-7H,8H2/q5*+1/i;1D3
• InChIKey: SPOASAXMYQFOCA-IOWXISALSA-N
• XLogP: 12.54
• TPSA: 146.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.60
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 160634966) is 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 Cn1c2cnccc2n2c3[n+](cc12)Cc1ccccc1-3.[2H]C([2H])([2H])n1c2cnccc2n2c3[n+](cc12)Cc1ccccc1-3.c1ccc(-n2c3cnccc3n3c4[n+](cc23)Cc2ccccc2-4)cc1.c1ccc2c(c1)C[n+]1c-2sc2nc3cccnn3c21.c1ccc2c(c1)C[n+]1cc3oc4cnccc4n3c1-2.

What is the InChIKey of 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 SPOASAXMYQFOCA-IOWXISALSA-N. The full InChI is InChI=1S/C21H15N4.2C16H13N4.C15H10N3O.C14H9N4S/c1-2-7-16(8-3-1)24-19-12-22-11-10-18(19)25-20(24)14-23-13-15-6-4-5-9-17(15)21(23)25;2*1-18-14-8-17-7-6-13(14)20-15(18)10-19-9-11-4-2-3-5-12(11)16(19)20;1-2-4-11-10(3-1)8-17-9-14-18(15(11)17)12-5-6-16-7-13(12)19-14;1-2-5-10-9(4-1)8-17-13-12(19-14(10)17)16-11-6-3-7-15-18(11)13/h1-12,14H,13H2;2*2-8,10H,9H2,1H3;1-7,9H,8H2;1-7H,8H2/q5*+1/i;1D3;;;.

What are the key properties of 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 1362.60 g/mol, XLogP of 12.54, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-1,13,16-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-oxa-1,16-diaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene;13-phenyl-1,13,16-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-3,4,9-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)-1,13,16-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 160634966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).