9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

C83H56N13O6S+5 — CID 157216588

About 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (PubChem CID 157216588) has the molecular formula C83H56N13O6S+5 and a molecular weight of 1366.53 g/mol. Its IUPAC name is 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

Molecular Properties

• Compound Name: 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• PubChem CID: 157216588
• Molecular Formula: C83H56N13O6S+5
• Molecular Weight: 1366.53 g/mol
• Exact Mass: 1365.44
• IUPAC Name: 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• SMILES: Cn1c2ncccc2c2c1oc1[n+]2Cc2ccccc2-1.[2H]C([2H])([2H])n1c2ncccc2c2c1oc1[n+]2Cc2ccccc2-1.c1ccc(-n2c3ncccc3c3c2oc2[n+]3Cc3ccccc3-2)cc1.c1ccc2c(c1)C[n+]1c-2oc2oc3ncccc3c21.c1ccc2c(c1)C[n+]1c-2oc2sc3ncccc3c21
• InChI: InChI=1S/C21H14N3O.2C16H12N3O.C15H9N2O2.C15H9N2OS/c1-2-8-15(9-3-1)24-19-17(11-6-12-22-19)18-21(24)25-20-16-10-5-4-7-14(16)13-23(18)20;2*1-18-14-12(7-4-8-17-14)13-16(18)20-15-11-6-3-2-5-10(11)9-19(13)15;1-2-5-10-9(4-1)8-17-12-11-6-3-7-16-13(11)18-15(12)19-14(10)17;1-2-5-10-9(4-1)8-17-12-11-6-3-7-16-13(11)19-15(12)18-14(10)17/h1-12H,13H2;2*2-8H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3
• InChIKey: CHQLDLVHTUGRAW-IOWXISALSA-N
• XLogP: 15.61
• TPSA: 177.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.53
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The IUPAC name of 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (CID 157216588) is 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

What is the SMILES notation for 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The canonical SMILES for 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is Cn1c2ncccc2c2c1oc1[n+]2Cc2ccccc2-1.[2H]C([2H])([2H])n1c2ncccc2c2c1oc1[n+]2Cc2ccccc2-1.c1ccc(-n2c3ncccc3c3c2oc2[n+]3Cc3ccccc3-2)cc1.c1ccc2c(c1)C[n+]1c-2oc2oc3ncccc3c21.c1ccc2c(c1)C[n+]1c-2oc2sc3ncccc3c21.

What is the InChIKey of 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The InChIKey is CHQLDLVHTUGRAW-IOWXISALSA-N. The full InChI is InChI=1S/C21H14N3O.2C16H12N3O.C15H9N2O2.C15H9N2OS/c1-2-8-15(9-3-1)24-19-17(11-6-12-22-19)18-21(24)25-20-16-10-5-4-7-14(16)13-23(18)20;2*1-18-14-12(7-4-8-17-14)13-16(18)20-15-11-6-3-2-5-10(11)9-19(13)15;1-2-5-10-9(4-1)8-17-12-11-6-3-7-16-13(11)18-15(12)19-14(10)17;1-2-5-10-9(4-1)8-17-12-11-6-3-7-16-13(11)19-15(12)18-14(10)17/h1-12H,13H2;2*2-8H,9H2,1H3;2*1-7H,8H2/q5*+1/i;1D3;;;.

What are the key properties of 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene has a molecular weight of 1366.53 g/mol, XLogP of 15.61, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-methyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;11-oxa-9-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-phenyl-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene;9-(trideuteriomethyl)-11-oxa-7,9-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is sourced from PubChem (CID 157216588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).