19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

C78H56N23OS+5 — CID 159203483

About 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (PubChem CID 159203483) has the molecular formula C78H56N23OS+5 and a molecular weight of 1366.55 g/mol. Its IUPAC name is 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
• PubChem CID: 159203483
• Molecular Formula: C78H56N23OS+5
• Molecular Weight: 1366.55 g/mol
• Exact Mass: 1365.49
• IUPAC Name: 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
• SMILES: Cn1c2ncccc2n2c[n+]3c(c12)-c1ccncc1C3.[2H]C([2H])([2H])n1c2ncccc2n2c[n+]3c(c12)-c1ccncc1C3.c1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2ccncc2C4)cc1.c1cnc2oc3c4[n+](cn3c2c1)Cc1cnccc1-4.c1cnc2sc3c4[n+](cn3c2c1)Cc1cnccc1-4
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-19-17(7-4-9-22-19)24-13-23-12-14-11-21-10-8-16(14)18(23)20(24)25;2*1-18-14-12(3-2-5-17-14)20-9-19-8-10-7-16-6-4-11(10)13(19)15(18)20;2*1-2-11-13(16-4-1)19-14-12-10-3-5-15-6-9(10)7-17(12)8-18(11)14/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3
• InChIKey: PXTLFJTVMSBEGL-IOWXISALSA-N
• XLogP: 10.12
• TPSA: 198.28 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 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The IUPAC name of 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (CID 159203483) is 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

What is the SMILES notation for 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The canonical SMILES for 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is Cn1c2ncccc2n2c[n+]3c(c12)-c1ccncc1C3.[2H]C([2H])([2H])n1c2ncccc2n2c[n+]3c(c12)-c1ccncc1C3.c1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2ccncc2C4)cc1.c1cnc2oc3c4[n+](cn3c2c1)Cc1cnccc1-4.c1cnc2sc3c4[n+](cn3c2c1)Cc1cnccc1-4.

What is the InChIKey of 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

The InChIKey is PXTLFJTVMSBEGL-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-19-17(7-4-9-22-19)24-13-23-12-14-11-21-10-8-16(14)18(23)20(24)25;2*1-18-14-12(3-2-5-17-14)20-9-19-8-10-7-16-6-4-11(10)13(19)15(18)20;2*1-2-11-13(16-4-1)19-14-12-10-3-5-15-6-9(10)7-17(12)8-18(11)14/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 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?

19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(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 19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is sourced from PubChem (CID 159203483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).