3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

C101H71N16O3S+5 — CID 158774709

About 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (PubChem CID 158774709) has the molecular formula C101H71N16O3S+5 and a molecular weight of 1591.87 g/mol. Its IUPAC name is 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

Molecular Properties

• Compound Name: 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
• PubChem CID: 158774709
• Molecular Formula: C101H71N16O3S+5
• Molecular Weight: 1591.87 g/mol
• Exact Mass: 1590.58
• IUPAC Name: 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
• SMILES: Cn1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccccc2C1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccccc2C1.c1ccc(-n2c3[n+](c4c2c2cnccc2n4-c2ccccc2)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c3cnccc3oc21.c1ccc2c(c1)C[n+]1c-2oc2c3cnccc3sc21
• InChI: InChI=1S/C27H19N4.2C22H17N4.C15H9N2O2.C15H9N2OS/c1-3-10-20(11-4-1)30-24-15-16-28-17-23(24)25-27(30)29-18-19-9-7-8-14-22(19)26(29)31(25)21-12-5-2-6-13-21;2*1-24-19-11-12-23-13-18(19)20-22(24)25-14-15-7-5-6-10-17(15)21(25)26(20)16-8-3-2-4-9-16;1-2-4-10-9(3-1)8-17-14(10)19-13-11-7-16-6-5-12(11)18-15(13)17;1-2-4-10-9(3-1)8-17-14(10)18-13-11-7-16-6-5-12(11)19-15(13)17/h1-17H,18H2;2*2-13H,14H2,1H3;2*1-7H,8H2/q5*+1/i;1D3
• InChIKey: UMGGTYPWYFAGCV-IOWXISALSA-N
• XLogP: 19.20
• TPSA: 152.85 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.87
LogP ≤ 5	19.20
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 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The IUPAC name of 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (CID 158774709) is 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

What is the SMILES notation for 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The canonical SMILES for 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is Cn1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccccc2C1.[2H]C([2H])([2H])n1c2ccncc2c2c1[n+]1c(n2-c2ccccc2)-c2ccccc2C1.c1ccc(-n2c3[n+](c4c2c2cnccc2n4-c2ccccc2)Cc2ccccc2-3)cc1.c1ccc2c(c1)C[n+]1c-2oc2c3cnccc3oc21.c1ccc2c(c1)C[n+]1c-2oc2c3cnccc3sc21.

What is the InChIKey of 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

The InChIKey is UMGGTYPWYFAGCV-IOWXISALSA-N. The full InChI is InChI=1S/C27H19N4.2C22H17N4.C15H9N2O2.C15H9N2OS/c1-3-10-20(11-4-1)30-24-15-16-28-17-23(24)25-27(30)29-18-19-9-7-8-14-22(19)26(29)31(25)21-12-5-2-6-13-21;2*1-24-19-11-12-23-13-18(19)20-22(24)25-14-15-7-5-6-10-17(15)21(25)26(20)16-8-3-2-4-9-16;1-2-4-10-9(3-1)8-17-14(10)19-13-11-7-16-6-5-12(11)18-15(13)17;1-2-4-10-9(3-1)8-17-14(10)18-13-11-7-16-6-5-12(11)19-15(13)17/h1-17H,18H2;2*2-13H,14H2,1H3;2*1-7H,8H2/q5*+1/i;1D3;;;.

What are the key properties of 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?

3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene has a molecular weight of 1591.87 g/mol, XLogP of 19.20, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is sourced from PubChem (CID 158774709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).