3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene

C76H52N23OS+5 — CID 157249061

About 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene

3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene (PubChem CID 157249061) has the molecular formula C76H52N23OS+5 and a molecular weight of 1335.48 g/mol. Its IUPAC name is 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
• PubChem CID: 157249061
• Molecular Formula: C76H52N23OS+5
• Molecular Weight: 1335.48 g/mol
• Exact Mass: 1334.44
• IUPAC Name: 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
• SMILES: c1ccc(-n2c3ncccc3[n+]3cc4n(c23)Cc2ncccc2-4)cc1.c1cnc2c(c1)-c1c[n+]3c4cccnc4oc3n1C2.c1cnc2c(c1)-c1c[n+]3c4cccnc4sc3n1C2.c1cnc2c(c1)-c1c[n+]3cc4cccnn4c3n1C2.c1cnc2c(c1)-c1n3cc4cccnn4c3c[n+]1C2
• InChI: InChI=1S/C20H14N5.2C14H10N5.C14H9N4O.C14H9N4S/c1-2-6-14(7-3-1)25-19-17(9-5-11-22-19)24-13-18-15-8-4-10-21-16(15)12-23(18)20(24)25;1-3-10-7-18-13(19(10)16-6-1)9-17-8-12-11(14(17)18)4-2-5-15-12;1-3-10-7-17-9-13-11-4-2-5-15-12(11)8-18(13)14(17)19(10)16-6-1;2*1-3-9-10(15-5-1)7-17-12(9)8-18-11-4-2-6-16-13(11)19-14(17)18/h1-11,13H,12H2;2*1-7,9H,8H2;2*1-6,8H,7H2/q5*+1
• InChIKey: JOSKUZYTXHOFHR-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 200.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 1
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.48
LogP ≤ 5	9.64
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 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene?

The IUPAC name of 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene (CID 157249061) is 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene.

What is the SMILES notation for 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene?

The canonical SMILES for 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene is c1ccc(-n2c3ncccc3[n+]3cc4n(c23)Cc2ncccc2-4)cc1.c1cnc2c(c1)-c1c[n+]3c4cccnc4oc3n1C2.c1cnc2c(c1)-c1c[n+]3c4cccnc4sc3n1C2.c1cnc2c(c1)-c1c[n+]3cc4cccnn4c3n1C2.c1cnc2c(c1)-c1n3cc4cccnn4c3c[n+]1C2.

What is the InChIKey of 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene?

The InChIKey is JOSKUZYTXHOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N5.2C14H10N5.C14H9N4O.C14H9N4S/c1-2-6-14(7-3-1)25-19-17(9-5-11-22-19)24-13-18-15-8-4-10-21-16(15)12-23(18)20(24)25;1-3-10-7-18-13(19(10)16-6-1)9-17-8-12-11(14(17)18)4-2-5-15-12;1-3-10-7-17-9-13-11-4-2-5-15-12(11)8-18(13)14(17)19(10)16-6-1;2*1-3-9-10(15-5-1)7-17-12(9)8-18-11-4-2-6-16-13(11)19-14(17)18/h1-11,13H,12H2;2*1-7,9H,8H2;2*1-6,8H,7H2/q5*+1.

What are the key properties of 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene?

3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene has a molecular weight of 1335.48 g/mol, XLogP of 9.64, 1 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxa-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;3-phenyl-1,3,5,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene;1,3,4,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;1,7,13,14-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene;3-thia-1,5,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene is sourced from PubChem (CID 157249061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).