9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

C98H72N23OS+5 — CID 157420779

About 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (PubChem CID 157420779) has the molecular formula C98H72N23OS+5 and a molecular weight of 1622.90 g/mol. Its IUPAC name is 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• PubChem CID: 157420779
• Molecular Formula: C98H72N23OS+5
• Molecular Weight: 1622.90 g/mol
• Exact Mass: 1621.62
• IUPAC Name: 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• SMILES: Cn1c2ncccc2c2c1[n+](C)c1n2Cc2cnccc2-1.[2H]C([2H])([2H])n1c2ncccc2c2c1[n+](C)c1n2Cc2cnccc2-1.c1ccc(-n2c3[n+](c4c5cccnc5n(-c5ccccc5)c42)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4c5cccnc5oc42)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4c5cccnc5sc42)Cc2cnccc2-3)cc1
• InChI: InChI=1S/C26H18N5.C20H13N4O.C20H13N4S.2C16H14N5/c1-3-8-19(9-4-1)30-24-22(12-7-14-28-24)23-26(30)31(20-10-5-2-6-11-20)25-21-13-15-27-16-18(21)17-29(23)25;2*1-2-5-14(6-3-1)24-19-15-8-10-21-11-13(15)12-23(19)17-16-7-4-9-22-18(16)25-20(17)24;2*1-19-14-12(4-3-6-18-14)13-16(19)20(2)15-11-5-7-17-8-10(11)9-21(13)15/h1-16H,17H2;2*1-11H,12H2;2*3-8H,9H2,1-2H3/q5*+1/i;;;1D3
• InChIKey: PFAXWTGYJWWDSM-GSAFMDPUSA-N
• XLogP: 15.67
• TPSA: 200.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.90
LogP ≤ 5	15.67
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 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The IUPAC name of 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (CID 157420779) is 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

What is the SMILES notation for 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The canonical SMILES for 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is Cn1c2ncccc2c2c1[n+](C)c1n2Cc2cnccc2-1.[2H]C([2H])([2H])n1c2ncccc2c2c1[n+](C)c1n2Cc2cnccc2-1.c1ccc(-n2c3[n+](c4c5cccnc5n(-c5ccccc5)c42)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4c5cccnc5oc42)Cc2cnccc2-3)cc1.c1ccc(-n2c3[n+](c4c5cccnc5sc42)Cc2cnccc2-3)cc1.

What is the InChIKey of 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The InChIKey is PFAXWTGYJWWDSM-GSAFMDPUSA-N. The full InChI is InChI=1S/C26H18N5.C20H13N4O.C20H13N4S.2C16H14N5/c1-3-8-19(9-4-1)30-24-22(12-7-14-28-24)23-26(30)31(20-10-5-2-6-11-20)25-21-13-15-27-16-18(21)17-29(23)25;2*1-2-5-14(6-3-1)24-19-15-8-10-21-11-13(15)12-23(19)17-16-7-4-9-22-18(16)25-20(17)24;2*1-19-14-12(4-3-6-18-14)13-16(19)20(2)15-11-5-7-17-8-10(11)9-21(13)15/h1-16H,17H2;2*1-11H,12H2;2*3-8H,9H2,1-2H3/q5*+1/i;;;1D3;.

What are the key properties of 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene has a molecular weight of 1622.90 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-dimethyl-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;9,11-diphenyl-7,9,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-methyl-9-(trideuteriomethyl)-1,7,9,16-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;11-phenyl-9-oxa-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;11-phenyl-9-thia-7,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is sourced from PubChem (CID 157420779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).