3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
C78H57N22OS4+7 — CID 158836703
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
SMILESCn1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.[2H]C([2H])([2H])[n+]1c2n(c3c1oc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c1sc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.c1ccc(-n2c3ccncc3c3sc4[n+](c32)Cc2cccnc2-4)cc1
InChIInChI=1S/C20H13N4S.2C15H11N4S.C14H11N5O.C14H11N5S/c1-2-6-14(7-3-1)24-16-8-10-21-11-15(16)18-19(24)23-12-13-5-4-9-22-17(13)20(23)25-18;2*1-18-11-4-6-16-7-10(11)13-14(18)19-8-9-3-2-5-17-12(9)15(19)20-13;2*1-17-12-11-9(3-2-4-16-11)8-19(12)13-14(17)20-10-7-15-5-6-18(10)13/h1-11H,12H2;4*2-7H,8H2,1H3/q3*+1;2*+2/i;1D3;;2*1D3
InChIKeyRDYPNKMVHIAOKY-GUNJPDEZSA-N
MW1455.79 g/mol
LogP10.65
Rot. Bonds4
About 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (PubChem CID 158836703) has the molecular formula C78H57N22OS4+7 and a molecular weight of 1455.79 g/mol. Its IUPAC name is 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.
Molecular Properties
| Compound Name | 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene |
|---|---|
| PubChem CID | 158836703 |
| Molecular Formula | C78H57N22OS4+7 |
| Molecular Weight | 1455.79 g/mol |
| Exact Mass | 1454.45 |
| IUPAC Name | 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene |
| SMILES | Cn1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.[2H]C([2H])([2H])[n+]1c2n(c3c1oc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c1sc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.c1ccc(-n2c3ccncc3c3sc4[n+](c32)Cc2cccnc2-4)cc1 |
| InChI | InChI=1S/C20H13N4S.2C15H11N4S.C14H11N5O.C14H11N5S/c1-2-6-14(7-3-1)24-16-8-10-21-11-15(16)18-19(24)23-12-13-5-4-9-22-17(13)20(23)25-18;2*1-18-11-4-6-16-7-10(11)13-14(18)19-8-9-3-2-5-17-12(9)15(19)20-13;2*1-17-12-11-9(3-2-4-16-11)8-19(12)13-14(17)20-10-7-15-5-6-18(10)13/h1-11H,12H2;4*2-7H,8H2,1H3/q3*+1;2*+2/i;1D3;;2*1D3 |
| InChIKey | RDYPNKMVHIAOKY-GUNJPDEZSA-N |
| XLogP | 10.65 |
| TPSA | 194.29 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1455.79 |
| LogP ≤ 5 | 10.65 |
| 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-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?
The IUPAC name of 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene (CID 158836703) is 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene.
What is the SMILES notation for 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?
The canonical SMILES for 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is Cn1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.[2H]C([2H])([2H])[n+]1c2n(c3c1oc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c1sc1cncc[n+]13)Cc1cccnc1-2.[2H]C([2H])([2H])n1c2ccncc2c2sc3[n+](c21)Cc1cccnc1-3.c1ccc(-n2c3ccncc3c3sc4[n+](c32)Cc2cccnc2-4)cc1.
What is the InChIKey of 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?
The InChIKey is RDYPNKMVHIAOKY-GUNJPDEZSA-N. The full InChI is InChI=1S/C20H13N4S.2C15H11N4S.C14H11N5O.C14H11N5S/c1-2-6-14(7-3-1)24-16-8-10-21-11-15(16)18-19(24)23-12-13-5-4-9-22-17(13)20(23)25-18;2*1-18-11-4-6-16-7-10(11)13-14(18)19-8-9-3-2-5-17-12(9)15(19)20-13;2*1-17-12-11-9(3-2-4-16-11)8-19(12)13-14(17)20-10-7-15-5-6-18(10)13/h1-11H,12H2;4*2-7H,8H2,1H3/q3*+1;2*+2/i;1D3;;2*1D3.
What are the key properties of 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene?
3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene has a molecular weight of 1455.79 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;3-phenyl-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-3,7,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,6,14-triaza-3,11-diazoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene is sourced from PubChem (CID 158836703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158836703 — identifiers, structure, computed properties (public domain)
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