3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene

C84H65N18OS3+7 — CID 160702880

About 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene

3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene (PubChem CID 160702880) has the molecular formula C84H65N18OS3+7 and a molecular weight of 1450.84 g/mol. Its IUPAC name is 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene
• PubChem CID: 160702880
• Molecular Formula: C84H65N18OS3+7
• Molecular Weight: 1450.84 g/mol
• Exact Mass: 1449.55
• IUPAC Name: 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene
• SMILES: C[n+]1c2ccccc2n2sc3[n+](c21)Cc1ccncc1-3.[2H]C([2H])([2H])[n+]1c2ccccc2n2sc3[n+](c21)Cc1ccncc1-3.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4n(-c4ccccc4)c31)Cc1ccncc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4oc31)Cc1ccncc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4sc31)Cc1ccncc1-2
• InChI: InChI=1S/C22H17N4.C16H12N3O.C16H12N3S.2C15H12N4S/c1-24-21-18-13-23-12-11-15(18)14-25(21)20-17-9-5-6-10-19(17)26(22(20)24)16-7-3-2-4-8-16;2*1-18-15-12-8-17-7-6-10(12)9-19(15)14-11-4-2-3-5-13(11)20-16(14)18;2*1-17-12-4-2-3-5-13(12)19-15(17)18-9-10-6-7-16-8-11(10)14(18)20-19/h2-13H,14H2,1H3;4*2-8H,9H2,1H3/q3*+1;2*+2/i4*1D3
• InChIKey: UOCYJEJFIMVHGE-LSPKQCTRSA-N
• XLogP: 12.95
• TPSA: 133.29 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.84
LogP ≤ 5	12.95
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-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene?

The IUPAC name of 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene (CID 160702880) is 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene.

What is the SMILES notation for 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene?

The canonical SMILES for 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene is C[n+]1c2ccccc2n2sc3[n+](c21)Cc1ccncc1-3.[2H]C([2H])([2H])[n+]1c2ccccc2n2sc3[n+](c21)Cc1ccncc1-3.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4n(-c4ccccc4)c31)Cc1ccncc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4oc31)Cc1ccncc1-2.[2H]C([2H])([2H])[n+]1c2n(c3c4ccccc4sc31)Cc1ccncc1-2.

What is the InChIKey of 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene?

The InChIKey is UOCYJEJFIMVHGE-LSPKQCTRSA-N. The full InChI is InChI=1S/C22H17N4.C16H12N3O.C16H12N3S.2C15H12N4S/c1-24-21-18-13-23-12-11-15(18)14-25(21)20-17-9-5-6-10-19(17)26(22(20)24)16-7-3-2-4-8-16;2*1-18-15-12-8-17-7-6-10(12)9-19(15)14-11-4-2-3-5-13(11)20-16(14)18;2*1-17-12-4-2-3-5-13(12)19-15(17)18-9-10-6-7-16-8-11(10)14(18)20-19/h2-13H,14H2,1H3;4*2-8H,9H2,1H3/q3*+1;2*+2/i4*1D3;.

What are the key properties of 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene?

3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene has a molecular weight of 1450.84 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene;9-phenyl-11-(trideuteriomethyl)-1,9,15-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-oxa-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;11-(trideuteriomethyl)-9-thia-1,15-diaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3,5,7,11,13(18),14,16-octaene;3-(trideuteriomethyl)-11-thia-10,15-diaza-1,3-diazoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2,4,6,8,13(18),14,16-octaene is sourced from PubChem (CID 160702880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).