19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene

C64H47N19O+4 — CID 158989937

About 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene

19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene (PubChem CID 158989937) has the molecular formula C64H47N19O+4 and a molecular weight of 1101.23 g/mol. Its IUPAC name is 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene
• PubChem CID: 158989937
• Molecular Formula: C64H47N19O+4
• Molecular Weight: 1101.23 g/mol
• Exact Mass: 1100.44
• IUPAC Name: 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene
• SMILES: Cn1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3.c1ccc(-n2c3cccnc3[n+]3cn4c(c23)-c2ncccc2C4)cc1.c1cnc2c(c1)Cn1c[n+]3c(oc4cccnc43)c1-2
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O/c1-2-7-15(8-3-1)25-16-9-5-11-22-19(16)24-13-23-12-14-6-4-10-21-17(14)18(23)20(24)25;2*1-18-11-5-3-7-17-14(11)20-9-19-8-10-4-2-6-16-12(10)13(19)15(18)20;1-3-9-7-17-8-18-13-10(4-2-6-16-13)19-14(18)12(17)11(9)15-5-1/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-6,8H,7H2/q4*+1/i;1D3
• InChIKey: JCKFUFYUIZNTNZ-LPGALAGZSA-N
• XLogP: 7.86
• TPSA: 167.17 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.23
LogP ≤ 5	7.86
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 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?

The IUPAC name of 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene (CID 158989937) is 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene.

What is the SMILES notation for 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?

The canonical SMILES for 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene is Cn1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cn3c(c12)-c1ncccc1C3.c1ccc(-n2c3cccnc3[n+]3cn4c(c23)-c2ncccc2C4)cc1.c1cnc2c(c1)Cn1c[n+]3c(oc4cccnc43)c1-2.

What is the InChIKey of 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?

The InChIKey is JCKFUFYUIZNTNZ-LPGALAGZSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O/c1-2-7-15(8-3-1)25-16-9-5-11-22-19(16)24-13-23-12-14-6-4-10-21-17(14)18(23)20(24)25;2*1-18-11-5-3-7-17-14(11)20-9-19-8-10-4-2-6-16-12(10)13(19)15(18)20;1-3-9-7-17-8-18-13-10(4-2-6-16-13)19-14(18)12(17)11(9)15-5-1/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-6,8H,7H2/q4*+1/i;1D3;;.

What are the key properties of 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene?

19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene has a molecular weight of 1101.23 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 19-methyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-oxa-4,10,14-triaza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-phenyl-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene;19-(trideuteriomethyl)-4,10,14,19-tetraza-12-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaene is sourced from PubChem (CID 158989937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).