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

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 Name3-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 CID158836703
Molecular FormulaC78H57N22OS4+7
Molecular Weight1455.79 g/mol
Exact Mass1454.45
IUPAC Name3-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
XLogP10.65
TPSA194.29 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.79
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).