13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene

C77H55N24OS+5 — CID 157421123

About 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene

13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene (PubChem CID 157421123) has the molecular formula C77H55N24OS+5 and a molecular weight of 1367.54 g/mol. Its IUPAC name is 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
• PubChem CID: 157421123
• Molecular Formula: C77H55N24OS+5
• Molecular Weight: 1367.54 g/mol
• Exact Mass: 1366.49
• IUPAC Name: 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
• SMILES: Cn1c2cnccc2n2c3[n+](cc12)Cc1ncccc1-3.[2H]C([2H])([2H])n1c2cnccc2n2c3[n+](cc12)Cc1ncccc1-3.c1ccc(-n2c3cnccc3n3c4[n+](cc23)Cc2ncccc2-4)cc1.c1cnc2c(c1)-c1n3c(c[n+]1C2)oc1cnccc13.c1cnc2c(c1)-c1sc3nc4cccnn4c3[n+]1C2
• InChI: InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C13H8N5S/c1-2-5-14(6-3-1)24-18-11-21-10-8-17(18)25-19(24)13-23-12-16-15(20(23)25)7-4-9-22-16;2*1-18-13-7-16-6-4-12(13)20-14(18)9-19-8-11-10(15(19)20)3-2-5-17-11;1-2-9-10(16-4-1)7-17-8-13-18(14(9)17)11-3-5-15-6-12(11)19-13;1-3-8-9(14-5-1)7-17-12-11(19-13(8)17)16-10-4-2-6-15-18(10)12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-6,8H,7H2;1-6H,7H2/q5*+1/i;1D3
• InChIKey: RRTSJCKWGHFTQC-IOWXISALSA-N
• XLogP: 9.51
• TPSA: 211.17 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 2
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.54
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?

The IUPAC name of 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene (CID 157421123) is 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene.

What is the SMILES notation for 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?

The canonical SMILES for 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene is Cn1c2cnccc2n2c3[n+](cc12)Cc1ncccc1-3.[2H]C([2H])([2H])n1c2cnccc2n2c3[n+](cc12)Cc1ncccc1-3.c1ccc(-n2c3cnccc3n3c4[n+](cc23)Cc2ncccc2-4)cc1.c1cnc2c(c1)-c1n3c(c[n+]1C2)oc1cnccc13.c1cnc2c(c1)-c1sc3nc4cccnn4c3[n+]1C2.

What is the InChIKey of 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?

The InChIKey is RRTSJCKWGHFTQC-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C13H8N5S/c1-2-5-14(6-3-1)24-18-11-21-10-8-17(18)25-19(24)13-23-12-16-15(20(23)25)7-4-9-22-16;2*1-18-13-7-16-6-4-12(13)20-14(18)9-19-8-11-10(15(19)20)3-2-5-17-11;1-2-9-10(16-4-1)7-17-8-13-18(14(9)17)11-3-5-15-6-12(11)19-13;1-3-8-9(14-5-1)7-17-12-11(19-13(8)17)16-10-4-2-6-15-18(10)12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;1-6,8H,7H2;1-6H,7H2/q5*+1/i;1D3;;;.

What are the key properties of 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene?

13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene has a molecular weight of 1367.54 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-oxa-1,7,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;13-phenyl-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene;11-thia-3,4,9,17-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;13-(trideuteriomethyl)-1,7,13,16-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene is sourced from PubChem (CID 157421123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).