11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

C64H47N19O+4 — CID 158712209

About 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene

11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (PubChem CID 158712209) has the molecular formula C64H47N19O+4 and a molecular weight of 1101.23 g/mol. Its IUPAC name is 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• PubChem CID: 158712209
• Molecular Formula: C64H47N19O+4
• Molecular Weight: 1101.23 g/mol
• Exact Mass: 1100.44
• IUPAC Name: 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
• SMILES: Cn1c2[n+](c3c1cc1ccncn13)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1ncccc1-2.c1ccc(-n2c3[n+](c4c2cc2ccncn24)Cc2ncccc2-3)cc1.c1cnc2c(c1)-c1oc3cc4ccncn4c3[n+]1C2
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O/c1-2-5-14(6-3-1)25-18-11-15-8-10-21-13-24(15)20(18)23-12-17-16(19(23)25)7-4-9-22-17;2*1-18-13-7-10-4-6-16-9-20(10)15(13)19-8-12-11(14(18)19)3-2-5-17-12;1-2-10-11(16-4-1)7-17-13-12(19-14(10)17)6-9-3-5-15-8-18(9)13/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-6,8H,7H2/q4*+1/i;1D3
• InChIKey: XKHQFERUITVAEF-LPGALAGZSA-N
• XLogP: 7.86
• TPSA: 164.21 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 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The IUPAC name of 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene (CID 158712209) is 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene.

What is the SMILES notation for 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

The canonical SMILES for 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is Cn1c2[n+](c3c1cc1ccncn13)Cc1ncccc1-2.[2H]C([2H])([2H])n1c2[n+](c3c1cc1ccncn13)Cc1ncccc1-2.c1ccc(-n2c3[n+](c4c2cc2ccncn24)Cc2ncccc2-3)cc1.c1cnc2c(c1)-c1oc3cc4ccncn4c3[n+]1C2.

What is the InChIKey of 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

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

What are the key properties of 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene?

11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(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 11-methyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-oxa-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-phenyl-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene;11-(trideuteriomethyl)-3,5,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene is sourced from PubChem (CID 158712209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).