3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C78H51N18O3S4+5 — CID 158635512

About 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 158635512) has the molecular formula C78H51N18O3S4+5 and a molecular weight of 1419.68 g/mol. Its IUPAC name is 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• PubChem CID: 158635512
• Molecular Formula: C78H51N18O3S4+5
• Molecular Weight: 1419.68 g/mol
• Exact Mass: 1418.34
• IUPAC Name: 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• SMILES: Cn1c2cccnc2c2oc3[n+](c21)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2c2oc3[n+](c21)Cc1cnccc1-3.c1ccc(-n2c3cccnc3c3sc4[n+](c32)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1c2sc2[n+]1Cc1cnccc1-2.c1cnc2c(c1)sc1c2sc2[n+]1Cc1cnccc1-2
• InChI: InChI=1S/C20H13N4S.2C15H11N4O.C14H8N3OS.C14H8N3S2/c1-2-5-14(6-3-1)24-16-7-4-9-22-17(16)18-19(24)23-12-13-11-21-10-8-15(13)20(23)25-18;2*1-18-11-3-2-5-17-12(11)13-14(18)19-8-9-7-16-6-4-10(9)15(19)20-13;1-2-10-11(16-4-1)12-13(18-10)17-7-8-6-15-5-3-9(8)14(17)19-12;1-2-10-11(16-4-1)12-14(18-10)17-7-8-6-15-5-3-9(8)13(17)19-12/h1-11H,12H2;2*2-7H,8H2,1H3;2*1-6H,7H2/q5*+1/i;1D3
• InChIKey: HWPYRWJZQJSQDN-IOWXISALSA-N
• XLogP: 13.99
• TPSA: 202.51 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.68
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The IUPAC name of 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 158635512) is 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

What is the SMILES notation for 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The canonical SMILES for 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is Cn1c2cccnc2c2oc3[n+](c21)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2c2oc3[n+](c21)Cc1cnccc1-3.c1ccc(-n2c3cccnc3c3sc4[n+](c32)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1c2sc2[n+]1Cc1cnccc1-2.c1cnc2c(c1)sc1c2sc2[n+]1Cc1cnccc1-2.

What is the InChIKey of 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The InChIKey is HWPYRWJZQJSQDN-IOWXISALSA-N. The full InChI is InChI=1S/C20H13N4S.2C15H11N4O.C14H8N3OS.C14H8N3S2/c1-2-5-14(6-3-1)24-16-7-4-9-22-17(16)18-19(24)23-12-13-11-21-10-8-15(13)20(23)25-18;2*1-18-11-3-2-5-17-12(11)13-14(18)19-8-9-7-16-6-4-10(9)15(19)20-13;1-2-10-11(16-4-1)12-13(18-10)17-7-8-6-15-5-3-9(8)14(17)19-12;1-2-10-11(16-4-1)12-14(18-10)17-7-8-6-15-5-3-9(8)13(17)19-12/h1-11H,12H2;2*2-7H,8H2,1H3;2*1-6H,7H2/q5*+1/i;1D3;;;.

What are the key properties of 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 1419.68 g/mol, XLogP of 13.99, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-dithia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-methyl-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-oxa-11-thia-8,16-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-(trideuteriomethyl)-11-oxa-3,8,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 158635512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).