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

C78H56N23OS+5 — CID 157055572

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

3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene (PubChem CID 157055572) has the molecular formula C78H56N23OS+5 and a molecular weight of 1366.55 g/mol. Its IUPAC name is 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
• PubChem CID: 157055572
• Molecular Formula: C78H56N23OS+5
• Molecular Weight: 1366.55 g/mol
• Exact Mass: 1365.49
• IUPAC Name: 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
• SMILES: Cn1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.c1ccc(-n2c3cccnc3[n+]3cc4n(c23)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1n3c(c[n+]21)-c1ccncc1C3.c1cnc2c(c1)sc1n3c(c[n+]21)-c1ccncc1C3
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-17-7-4-9-22-19(17)24-13-18-16-8-10-21-11-14(16)12-23(18)20(24)25;2*1-18-12-3-2-5-17-14(12)20-9-13-11-4-6-16-7-10(11)8-19(13)15(18)20;2*1-2-12-13(16-4-1)18-8-11-10-3-5-15-6-9(10)7-17(11)14(18)19-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3
• InChIKey: HLFLVQOPAMEYMK-IOWXISALSA-N
• XLogP: 10.12
• TPSA: 201.98 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.55
LogP ≤ 5	10.12
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-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene?

The IUPAC name of 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene (CID 157055572) is 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene.

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

The canonical SMILES for 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene is Cn1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.c1ccc(-n2c3cccnc3[n+]3cc4n(c23)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1n3c(c[n+]21)-c1ccncc1C3.c1cnc2c(c1)sc1n3c(c[n+]21)-c1ccncc1C3.

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

The InChIKey is HLFLVQOPAMEYMK-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-17-7-4-9-22-19(17)24-13-18-16-8-10-21-11-14(16)12-23(18)20(24)25;2*1-18-12-3-2-5-17-14(12)20-9-13-11-4-6-16-7-10(11)8-19(13)15(18)20;2*1-2-12-13(16-4-1)18-8-11-10-3-5-15-6-9(10)7-17(11)14(18)19-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3;;;.

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

3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene has a molecular weight of 1366.55 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-oxa-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-thia-1,8,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-1,3,8,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 157055572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).