3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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
C78H56N23OS+5 — CID 157055572
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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
SMILESCn1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.c1ccc(-n2c3cccnc3[n+]3cc4n(c23)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1n3c(c[n+]21)-c1ccncc1C3.c1cnc2c(c1)sc1n3c(c[n+]21)-c1ccncc1C3
InChIInChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-17-7-4-9-22-19(17)24-13-18-16-8-10-21-11-14(16)12-23(18)20(24)25;2*1-18-12-3-2-5-17-14(12)20-9-13-11-4-6-16-7-10(11)8-19(13)15(18)20;2*1-2-12-13(16-4-1)18-8-11-10-3-5-15-6-9(10)7-17(11)14(18)19-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3;;;
InChIKeyHLFLVQOPAMEYMK-IOWXISALSA-N
MW1366.55 g/mol
LogP10.12
Rot. Bonds2
About 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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
3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 (PubChem CID 157055572) has the molecular formula C78H56N23OS+5 and a molecular weight of 1366.55 g/mol. Its IUPAC name is 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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.
Molecular Properties
| Compound Name | 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 |
|---|---|
| PubChem CID | 157055572 |
| Molecular Formula | C78H56N23OS+5 |
| Molecular Weight | 1366.55 g/mol |
| Exact Mass | 1365.49 |
| IUPAC Name | 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 |
| SMILES | Cn1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.c1ccc(-n2c3cccnc3[n+]3cc4n(c23)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1n3c(c[n+]21)-c1ccncc1C3.c1cnc2c(c1)sc1n3c(c[n+]21)-c1ccncc1C3 |
| InChI | InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-17-7-4-9-22-19(17)24-13-18-16-8-10-21-11-14(16)12-23(18)20(24)25;2*1-18-12-3-2-5-17-14(12)20-9-13-11-4-6-16-7-10(11)8-19(13)15(18)20;2*1-2-12-13(16-4-1)18-8-11-10-3-5-15-6-9(10)7-17(11)14(18)19-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3;;; |
| InChIKey | HLFLVQOPAMEYMK-IOWXISALSA-N |
| XLogP | 10.12 |
| TPSA | 201.98 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1366.55 |
| LogP ≤ 5 | 10.12 |
| 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-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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?
The IUPAC name of 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 (CID 157055572) is 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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.
What is the SMILES notation for 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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?
The canonical SMILES for 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 is Cn1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.[2H]C([2H])([2H])n1c2cccnc2[n+]2cc3n(c12)Cc1cnccc1-3.c1ccc(-n2c3cccnc3[n+]3cc4n(c23)Cc2cnccc2-4)cc1.c1cnc2c(c1)oc1n3c(c[n+]21)-c1ccncc1C3.c1cnc2c(c1)sc1n3c(c[n+]21)-c1ccncc1C3.
What is the InChIKey of 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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?
The InChIKey is HLFLVQOPAMEYMK-IOWXISALSA-N. The full InChI is InChI=1S/C20H14N5.2C15H12N5.C14H9N4O.C14H9N4S/c1-2-5-15(6-3-1)25-17-7-4-9-22-19(17)24-13-18-16-8-10-21-11-14(16)12-23(18)20(24)25;2*1-18-12-3-2-5-17-14(12)20-9-13-11-4-6-16-7-10(11)8-19(13)15(18)20;2*1-2-12-13(16-4-1)18-8-11-10-3-5-15-6-9(10)7-17(11)14(18)19-12/h1-11,13H,12H2;2*2-7,9H,8H2,1H3;2*1-6,8H,7H2/q5*+1/i;1D3;;;.
What are the key properties of 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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?
3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 has a molecular weight of 1366.55 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3,8,16-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;3-oxa-1,8,16-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-1,3,8,16-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;3-thia-1,8,16-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-(trideuteriomethyl)-1,3,8,16-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 is sourced from PubChem (CID 157055572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157055572 — identifiers, structure, computed properties (public domain)
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